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OTAVA-ZINC01892355

 MMsINC code: MMs02565048
Type: Tautomer
Formula: C24H21NO2
SMILES:   O1c2c(cc(cc2)CC)/C(=N/c2ccc(OC)cc2)/C=C1c1ccccc1
InChI:   InChI=1/C24H21NO2/c1-3-17-9-14-23-21(15-17)22(25-19-10-12-20(26-2)13-11-19)16-24(27-23)18-7-5-4-6-8-18/h4-16H,3H2,1-2H3/b25-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -7.50664  SlogP: 5.81187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401431  Sterimol/B1: 3.11153  Sterimol/B2: 3.19868  Sterimol/B3: 4.22221
  Sterimol/B4: 6.67534  Sterimol/L: 18.545 
 
 Surface and Volume Properties
  Accessible surface: 601.245  Positive charged surface: 374.167  Negative charged surface: 227.078  Volume: 356.875
  Hydrophobic surface: 558.895  Hydrophilic surface: 42.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02565047
OTAVA-ZINC01892355