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CHEMDIV-ZINC04660133

 MMsINC code: MMs00940142
Type: Neutral
Formula: C28H22N2O
SMILES:   O(C)c1c2c(cccc2)c(cc1)C(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc
2
InChI:   InChI=1/C28H22N2O/c1-31-27-15-14-22(18-8-2-3-11-21(18)27)28(23-16-29-25-12-6-4-9-19(23)25)24-17-30-26-13-7-5-10-20(24)26/h2-17,28-30H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.497 g/mol  logS: -7.33833  SlogP: 6.9912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.433364  Sterimol/B1: 2.83034  Sterimol/B2: 6.82499  Sterimol/B3: 6.95534
  Sterimol/B4: 7.57298  Sterimol/L: 13.7936 
 
 Surface and Volume Properties
  Accessible surface: 666.052  Positive charged surface: 379.908  Negative charged surface: 266.046  Volume: 400.125
  Hydrophobic surface: 582.966  Hydrophilic surface: 83.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.