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COMGENEX-ZINC06688755

 MMsINC code: MMs01183767
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(N(Cc1nccn1C)C1CCCc2c1cccc2)c1c2ncccc2ccc1
InChI:   InChI=1/C25H24N4O/c1-28-16-15-26-23(28)17-29(22-13-5-8-18-7-2-3-11-20(18)22)25(30)21-12-4-9-19-10-6-14-27-24(19)21/h2-4,6-7,9-12,14-16,22H,5,8,13,17H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -4.78027  SlogP: 5.40937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151974  Sterimol/B1: 3.34695  Sterimol/B2: 4.20222  Sterimol/B3: 4.96098
  Sterimol/B4: 9.89539  Sterimol/L: 13.7478 
 
 Surface and Volume Properties
  Accessible surface: 622.49  Positive charged surface: 430.502  Negative charged surface: 186.862  Volume: 388.375
  Hydrophobic surface: 575.507  Hydrophilic surface: 46.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.