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NIH-ZINC06578074

 MMsINC code: MMs02542421
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/h4-5,7-11,13,21,31H,6,12,14H2,1-3H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=82.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.487 g/mol  logS: -3.95439  SlogP: 3.45362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137547  Sterimol/B1: 2.64899  Sterimol/B2: 4.81409  Sterimol/B3: 5.0965
  Sterimol/B4: 9.95473  Sterimol/L: 18.1284 
 
 Surface and Volume Properties
  Accessible surface: 706.654  Positive charged surface: 451.66  Negative charged surface: 254.994  Volume: 409.375
  Hydrophobic surface: 594.019  Hydrophilic surface: 112.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02542424
NIH-ZINC06578074


MMs02542422
NIH-ZINC06578074


MMs02542425
NIH-ZINC06578074


MMs02542426
NIH-ZINC06578074


MMs02542427
NIH-ZINC06578074


MMs02542428
NIH-ZINC06578074


MMs02542423
NIH-ZINC06578074