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IBS-ZINC02252286

 MMsINC code: MMs01815583
Type: Neutral
Formula: C31H24N2O3
SMILES:   Oc1ccc(\N=C/c2cc(n(c2-c2ccccc2)-c2ccc(cc2)C(OC)=O)-c2ccccc2)
cc1
InChI:   InChI=1/C31H24N2O3/c1-36-31(35)24-12-16-27(17-13-24)33-29(22-8-4-2-5-9-22)20-25(30(33)23-10-6-3-7-11-23)21-32-26-14-18-28(34)19-15-26/h2-21,34H,1H3/b32-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.544 g/mol  logS: -8.28085  SlogP: 7.0541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867501  Sterimol/B1: 3.12464  Sterimol/B2: 4.70863  Sterimol/B3: 5.5644
  Sterimol/B4: 9.12284  Sterimol/L: 17.6829 
 
 Surface and Volume Properties
  Accessible surface: 742.313  Positive charged surface: 469.934  Negative charged surface: 272.378  Volume: 463.75
  Hydrophobic surface: 617.91  Hydrophilic surface: 124.403
 
 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.