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PUBCHEM-ZINC06713890

 MMsINC code: MMs03847741
Type: Neutral
Formula: C28H22N2O2
SMILES:   o1cc(c2c3c(ccc12)cccc3)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C28H22N2O2/c1-2-30-24-10-6-5-9-22(24)23-16-20(12-13-25(23)30)29-27(31)15-19-17-32-26-14-11-18-7-3-4-8-21(18)28(19)26/h3-14,16-17H,2,15H2,1H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.496 g/mol  logS: -9.09735  SlogP: 7.16137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108024  Sterimol/B1: 3.26342  Sterimol/B2: 4.65102  Sterimol/B3: 4.79413
  Sterimol/B4: 7.83074  Sterimol/L: 17.3147 
 
 Surface and Volume Properties
  Accessible surface: 704.414  Positive charged surface: 382.554  Negative charged surface: 295.958  Volume: 408.125
  Hydrophobic surface: 637.591  Hydrophilic surface: 66.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.