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CHEMBRIDGE-ZINC02380902

 MMsINC code: MMs00708590
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(Nc1ccc(NC(=O)NCCc2ccccc2)cc1)NCCc1ccccc1
InChI:   InChI=1/C24H26N4O2/c29-23(25-17-15-19-7-3-1-4-8-19)27-21-11-13-22(14-12-21)28-24(30)26-18-16-20-9-5-2-6-10-20/h1-14H,15-18H2,(H2,25,27,29)(H2,26,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -5.13024  SlogP: 4.41494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265397  Sterimol/B1: 2.4216  Sterimol/B2: 3.66771  Sterimol/B3: 3.72708
  Sterimol/B4: 9.15838  Sterimol/L: 22.5504 
 
 Surface and Volume Properties
  Accessible surface: 763.012  Positive charged surface: 479.273  Negative charged surface: 283.738  Volume: 403
  Hydrophobic surface: 629.448  Hydrophilic surface: 133.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.