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PUBCHEM-ZINC04703930

 MMsINC code: MMs03161081
Type: Neutral
Formula: C25H24N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3cc(OCCC)ccc3)ccc1)cc(cc2)CC
InChI:   InChI=1/C25H24N2O3/c1-3-13-29-21-10-6-7-18(16-21)24(28)26-20-9-5-8-19(15-20)25-27-22-14-17(4-2)11-12-23(22)30-25/h5-12,14-16H,3-4,13H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -8.23904  SlogP: 6.09827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149459  Sterimol/B1: 2.45211  Sterimol/B2: 2.96054  Sterimol/B3: 3.42634
  Sterimol/B4: 10.2088  Sterimol/L: 22.4442 
 
 Surface and Volume Properties
  Accessible surface: 740.7  Positive charged surface: 460.121  Negative charged surface: 280.579  Volume: 397.25
  Hydrophobic surface: 610.476  Hydrophilic surface: 130.224
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.