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OTAVA-ZINC01992584

 MMsINC code: MMs02578936
Type: Tautomer
Formula: C23H18ClNO2
SMILES:   Clc1ccc(cc1)C=1Oc2c(cc(OC)cc2)/C(=N/Cc2ccccc2)/C=1
InChI:   InChI=1/C23H18ClNO2/c1-26-19-11-12-22-20(13-19)21(25-15-16-5-3-2-4-6-16)14-23(27-22)17-7-9-18(24)10-8-17/h2-14H,15H2,1H3/b25-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.855 g/mol  logS: -7.19583  SlogP: 6.0378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493358  Sterimol/B1: 1.969  Sterimol/B2: 3.62982  Sterimol/B3: 3.93027
  Sterimol/B4: 11.4181  Sterimol/L: 16.8985 
 
 Surface and Volume Properties
  Accessible surface: 649.79  Positive charged surface: 355.02  Negative charged surface: 294.769  Volume: 353.25
  Hydrophobic surface: 622.057  Hydrophilic surface: 27.733
 
 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:


MMs02578935
OTAVA-ZINC01992584