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COMGENEX-ZINC04571834

 MMsINC code: MMs01147329
Type: Neutral
Formula: C25H38N4O2
SMILES:   O=C(N(CCCC)CC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1C)CCCC
InChI:   InChI=1/C25H38N4O2/c1-7-9-15-24(31)28(16-10-8-2)18-23(30)26-22-17-21(25(4,5)6)27-29(22)20-14-12-11-13-19(20)3/h11-14,17H,7-10,15-16,18H2,1-6H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.605 g/mol  logS: -5.48166  SlogP: 5.23562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145472  Sterimol/B1: 2.3978  Sterimol/B2: 2.86486  Sterimol/B3: 7.27431
  Sterimol/B4: 10.0362  Sterimol/L: 17.0511 
 
 Surface and Volume Properties
  Accessible surface: 805.977  Positive charged surface: 550.44  Negative charged surface: 255.537  Volume: 454.625
  Hydrophobic surface: 649.729  Hydrophilic surface: 156.248
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.