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OTAVA-ZINC01992686

 MMsINC code: MMs02578978
Type: Neutral
Formula: C24H20ClNO2
SMILES:   Clc1ccccc1C=1Oc2c(cc(OC)cc2)/C(=N\CCc2ccccc2)/C=1
InChI:   InChI=1/C24H20ClNO2/c1-27-18-11-12-23-20(15-18)22(26-14-13-17-7-3-2-4-8-17)16-24(28-23)19-9-5-6-10-21(19)25/h2-12,15-16H,13-14H2,1H3/b26-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.882 g/mol  logS: -7.2573  SlogP: 5.81387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468037  Sterimol/B1: 2.5586  Sterimol/B2: 3.5294  Sterimol/B3: 4.18924
  Sterimol/B4: 11.0087  Sterimol/L: 17.2827 
 
 Surface and Volume Properties
  Accessible surface: 673.242  Positive charged surface: 392.955  Negative charged surface: 280.288  Volume: 374.25
  Hydrophobic surface: 651.924  Hydrophilic surface: 21.318
 
 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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Ions/Tautomers related molecules


MMs02578979
OTAVA-ZINC01992686