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CHEMDIV-ZINC06902292

 MMsINC code: MMs01059833
Type: Neutral
Formula: C24H29FN4O
SMILES:   Fc1ccccc1N1CCN(CC1)CCCNC(=O)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C24H29FN4O/c1-17-18(2)27-22-9-8-19(16-20(17)22)24(30)26-10-5-11-28-12-14-29(15-13-28)23-7-4-3-6-21(23)25/h3-4,6-9,16,27H,5,10-15H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.521 g/mol  logS: -4.56  SlogP: 3.86594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176648  Sterimol/B1: 2.7933  Sterimol/B2: 3.45408  Sterimol/B3: 3.46842
  Sterimol/B4: 5.87166  Sterimol/L: 23.7342 
 
 Surface and Volume Properties
  Accessible surface: 740.898  Positive charged surface: 494.621  Negative charged surface: 240.471  Volume: 409.375
  Hydrophobic surface: 655.232  Hydrophilic surface: 85.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01059834
CHEMDIV-ZINC06902292