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COMGENEX-ZINC06765797

 MMsINC code: MMs01201322
Type: Neutral
Formula: C26H33N5O
SMILES:   O=C(N1CCN(CC1)CC)CCN(Cc1ccccc1)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C26H33N5O/c1-3-24-27-23-13-9-8-12-22(23)26(28-24)31(20-21-10-6-5-7-11-21)15-14-25(32)30-18-16-29(4-2)17-19-30/h5-13H,3-4,14-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.584 g/mol  logS: -4.65749  SlogP: 4.01937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160733  Sterimol/B1: 2.1082  Sterimol/B2: 4.54153  Sterimol/B3: 7.52844
  Sterimol/B4: 8.50093  Sterimol/L: 18.338 
 
 Surface and Volume Properties
  Accessible surface: 738.637  Positive charged surface: 524.891  Negative charged surface: 210.9  Volume: 443.25
  Hydrophobic surface: 642.215  Hydrophilic surface: 96.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01201323
COMGENEX-ZINC06765797