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COMGENEX-ZINC05097454

 MMsINC code: MMs01175173
Type: Neutral
Formula: C25H38N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CCCC)CN(C(C)C)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C25H38N4O2/c1-7-8-16-28(17-23-10-9-15-27(23)6)24(30)18-29(20(4)5)25(31)26-22-13-11-21(12-14-22)19(2)3/h9-15,19-20H,7-8,16-18H2,1-6H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.605 g/mol  logS: -4.84981  SlogP: 5.8453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156926  Sterimol/B1: 2.42857  Sterimol/B2: 4.57289  Sterimol/B3: 7.87025
  Sterimol/B4: 8.37523  Sterimol/L: 18.3323 
 
 Surface and Volume Properties
  Accessible surface: 772.47  Positive charged surface: 537.244  Negative charged surface: 235.225  Volume: 452.75
  Hydrophobic surface: 604.359  Hydrophilic surface: 168.111
 
 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.