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PUBCHEM-ZINC00842509

 MMsINC code: MMs02739346
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C(Nc1cc(NC(=O)NCCc2ccccc2)ccc1)NCCc1ccccc1
InChI:   InChI=1/C24H26N4O2/c29-23(25-16-14-19-8-3-1-4-9-19)27-21-12-7-13-22(18-21)28-24(30)26-17-15-20-10-5-2-6-11-20/h1-13,18H,14-17H2,(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)=57.5312 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: 0.0257643  Sterimol/B1: 2.62147  Sterimol/B2: 2.95257  Sterimol/B3: 4.64051
  Sterimol/B4: 9.92363  Sterimol/L: 23.6281 
 
 Surface and Volume Properties
  Accessible surface: 764.642  Positive charged surface: 484.677  Negative charged surface: 279.965  Volume: 401.375
  Hydrophobic surface: 634.225  Hydrophilic surface: 130.417
 
 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.