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NIH-ZINC06578075

 MMsINC code: MMs02542429
Type: Neutral
Formula: C24H25FN4O3
SMILES:   Fc1ccc(cc1)C1N(CCCN(C)C)C(=O)C(=O)C1C(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C24H25FN4O3/c1-15-20(28-13-5-4-7-18(28)26-15)22(30)19-21(16-8-10-17(25)11-9-16)29(24(32)23(19)31)14-6-12-27(2)3/h4-5,7-11,13,19,21H,6,12,14H2,1-3H3/t19-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=76.1519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.487 g/mol  logS: -3.85273  SlogP: 2.82682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135512  Sterimol/B1: 2.27835  Sterimol/B2: 5.72784  Sterimol/B3: 6.87518
  Sterimol/B4: 7.31171  Sterimol/L: 17.657 
 
 Surface and Volume Properties
  Accessible surface: 691.042  Positive charged surface: 432.263  Negative charged surface: 258.78  Volume: 411.5
  Hydrophobic surface: 582.769  Hydrophilic surface: 108.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02542431
NIH-ZINC06578075


MMs02542430
NIH-ZINC06578075


MMs02542433
NIH-ZINC06578075


MMs02542436
NIH-ZINC06578075


MMs02542432
NIH-ZINC06578075


MMs02542437
NIH-ZINC06578075


MMs02542438
NIH-ZINC06578075


MMs02542435
NIH-ZINC06578075


MMs02542434
NIH-ZINC06578075