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ENAMINE-ZINC06941158

 MMsINC code: MMs01715054
Type: Neutral
Formula: C23H32N4O
SMILES:   O=C(NCCCN(C)C)c1cccnc1N1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C23H32N4O/c1-26(2)15-7-14-25-23(28)21-10-6-13-24-22(21)27-16-11-20(12-17-27)18-19-8-4-3-5-9-19/h3-6,8-10,13,20H,7,11-12,14-18H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.536 g/mol  logS: -3.38273  SlogP: 3.22217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573258  Sterimol/B1: 3.0523  Sterimol/B2: 3.93803  Sterimol/B3: 5.5384
  Sterimol/B4: 8.13656  Sterimol/L: 20.7094 
 
 Surface and Volume Properties
  Accessible surface: 716.042  Positive charged surface: 565.425  Negative charged surface: 150.617  Volume: 401
  Hydrophobic surface: 672.048  Hydrophilic surface: 43.994
 
 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


MMs01715055
ENAMINE-ZINC06941158