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COMGENEX-ZINC06677399

 MMsINC code: MMs01179841
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(N(CC1CCCCC1)Cc1n(c2c(c1)cccc2)C)c1cc2nccnc2cc1
InChI:   InChI=1/C26H28N4O/c1-29-22(15-20-9-5-6-10-25(20)29)18-30(17-19-7-3-2-4-8-19)26(31)21-11-12-23-24(16-21)28-14-13-27-23/h5-6,9-16,19H,2-4,7-8,17-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=299.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -5.00332  SlogP: 5.9698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190578  Sterimol/B1: 3.40709  Sterimol/B2: 3.64972  Sterimol/B3: 5.45747
  Sterimol/B4: 6.55173  Sterimol/L: 16.79 
 
 Surface and Volume Properties
  Accessible surface: 636.219  Positive charged surface: 450.805  Negative charged surface: 180.595  Volume: 404.625
  Hydrophobic surface: 562.78  Hydrophilic surface: 73.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.