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PUBCHEM-ZINC02987910

 MMsINC code: MMs02975413
Type: Neutral
Formula: C28H22N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3cc(OCc4ccccc4)ccc3)c(cc1)C)cccc2
InChI:   InChI=1/C28H22N2O3/c1-19-14-15-22(28-30-24-12-5-6-13-26(24)33-28)17-25(19)29-27(31)21-10-7-11-23(16-21)32-18-20-8-3-2-4-9-20/h2-17H,18H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.495 g/mol  logS: -8.64929  SlogP: 6.90092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240132  Sterimol/B1: 2.06516  Sterimol/B2: 3.63809  Sterimol/B3: 3.81465
  Sterimol/B4: 12.2829  Sterimol/L: 20.0659 
 
 Surface and Volume Properties
  Accessible surface: 760.881  Positive charged surface: 428.207  Negative charged surface: 332.673  Volume: 423.625
  Hydrophobic surface: 684.908  Hydrophilic surface: 75.973
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.