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COMGENEX-ZINC06688779

 MMsINC code: MMs01183796
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1)C1CCCCCC1
InChI:   InChI=1/C24H28N4O/c29-24(21-12-4-1-2-5-13-21)28(17-19-9-8-14-25-15-19)18-22-16-26-23(27-22)20-10-6-3-7-11-20/h3,6-11,14-16,21H,1-2,4-5,12-13,17-18H2,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.74732  SlogP: 5.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882928  Sterimol/B1: 3.69948  Sterimol/B2: 4.34201  Sterimol/B3: 5.00045
  Sterimol/B4: 8.28999  Sterimol/L: 16.5892 
 
 Surface and Volume Properties
  Accessible surface: 668.448  Positive charged surface: 455.035  Negative charged surface: 213.413  Volume: 394.5
  Hydrophobic surface: 583.125  Hydrophilic surface: 85.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.