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CHEMDIV-ZINC06913266

 MMsINC code: MMs01060066
Type: Neutral
Formula: C25H32N4O
SMILES:   O=C(NCCN1CCN(CC1)C)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C25H32N4O/c1-19-20(2)29(18-21-7-5-4-6-8-21)24-10-9-22(17-23(19)24)25(30)26-11-12-28-15-13-27(3)14-16-28/h4-10,17H,11-16,18H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -3.9013  SlogP: 3.55004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257322  Sterimol/B1: 2.28393  Sterimol/B2: 2.64602  Sterimol/B3: 4.6704
  Sterimol/B4: 9.65392  Sterimol/L: 21.6055 
 
 Surface and Volume Properties
  Accessible surface: 730.594  Positive charged surface: 523.531  Negative charged surface: 201.258  Volume: 422.625
  Hydrophobic surface: 667.093  Hydrophilic surface: 63.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01060067
CHEMDIV-ZINC06913266