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NCID-ZINC04522657

 MMsINC code: MMs02389307
Type: Neutral
Formula: C23H21NO2
SMILES:   O(C)c1ccc(cc1)\C=C/c1nc(ccc1)\C=C/c1ccc(OC)cc1
InChI:   InChI=1/C23H21NO2/c1-25-22-14-8-18(9-15-22)6-12-20-4-3-5-21(24-20)13-7-19-10-16-23(26-2)17-11-19/h3-17H,1-2H3/b12-6-,13-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.426 g/mol  logS: -5.0279  SlogP: 5.4396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271266  Sterimol/B1: 2.01009  Sterimol/B2: 4.22511  Sterimol/B3: 5.80481
  Sterimol/B4: 8.81412  Sterimol/L: 15.3593 
 
 Surface and Volume Properties
  Accessible surface: 598.228  Positive charged surface: 424.232  Negative charged surface: 173.996  Volume: 351.25
  Hydrophobic surface: 577.679  Hydrophilic surface: 20.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.