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COMGENEX-ZINC06670524

 MMsINC code: MMs01177528
Type: Neutral
Formula: C23H29N3O
SMILES:   O=C(N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)CNC(C)C
InChI:   InChI=1/C23H29N3O/c1-17(2)24-15-23(27)26(16-19-10-8-18(3)9-11-19)13-12-20-14-25-22-7-5-4-6-21(20)22/h4-11,14,17,24-25H,12-13,15-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -4.43957  SlogP: 4.31199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724074  Sterimol/B1: 2.21589  Sterimol/B2: 2.50497  Sterimol/B3: 4.51485
  Sterimol/B4: 10.7574  Sterimol/L: 17.88 
 
 Surface and Volume Properties
  Accessible surface: 681.682  Positive charged surface: 426.221  Negative charged surface: 250.613  Volume: 389.875
  Hydrophobic surface: 543.764  Hydrophilic surface: 137.918
 
 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


MMs01177529
COMGENEX-ZINC06670524