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COMGENEX-ZINC04490884

 MMsINC code: MMs01141993
Type: Neutral
Formula: C25H38N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CC(C)C)CN(CCC)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C25H38N4O2/c1-7-14-28(25(31)26-22-12-10-21(11-13-22)20(4)5)18-24(30)29(16-19(2)3)17-23-9-8-15-27(23)6/h8-13,15,19-20H,7,14,16-18H2,1-6H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.605 g/mol  logS: -4.41092  SlogP: 5.7028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10004  Sterimol/B1: 2.36656  Sterimol/B2: 3.40142  Sterimol/B3: 5.33253
  Sterimol/B4: 12.8946  Sterimol/L: 18.4299 
 
 Surface and Volume Properties
  Accessible surface: 764.87  Positive charged surface: 528.294  Negative charged surface: 236.576  Volume: 455.5
  Hydrophobic surface: 608.193  Hydrophilic surface: 156.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.