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OTAVA-ZINC01992422

 MMsINC code: MMs02578889
Type: Neutral
Formula: C25H21NO4
SMILES:   O1c2c(cc(OC)cc2)/C(=N/c2cc(ccc2)C(=O)C)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C25H21NO4/c1-16(27)18-5-4-6-19(13-18)26-23-15-25(17-7-9-20(28-2)10-8-17)30-24-12-11-21(29-3)14-22(23)24/h4-15H,1-3H3/b26-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -6.88015  SlogP: 5.4607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335095  Sterimol/B1: 2.37912  Sterimol/B2: 2.59254  Sterimol/B3: 4.24647
  Sterimol/B4: 13.1529  Sterimol/L: 17.2844 
 
 Surface and Volume Properties
  Accessible surface: 685.063  Positive charged surface: 442.25  Negative charged surface: 242.813  Volume: 383.625
  Hydrophobic surface: 613.576  Hydrophilic surface: 71.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.