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OTAVA-ZINC01927791

 MMsINC code: MMs02568383
Type: Neutral
Formula: C22H24ClNO
SMILES:   Clc1ccccc1C=1Oc2c(cc(cc2)C)/C(=N/CCCCCC)/C=1
InChI:   InChI=1/C22H24ClNO/c1-3-4-5-8-13-24-20-15-22(17-9-6-7-10-19(17)23)25-21-12-11-16(2)14-18(20)21/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3/b24-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.893 g/mol  logS: -7.92611  SlogP: 6.45132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504843  Sterimol/B1: 2.45824  Sterimol/B2: 4.48777  Sterimol/B3: 5.99902
  Sterimol/B4: 8.86864  Sterimol/L: 16.9324 
 
 Surface and Volume Properties
  Accessible surface: 670.468  Positive charged surface: 418.25  Negative charged surface: 252.218  Volume: 363.375
  Hydrophobic surface: 635.732  Hydrophilic surface: 34.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02568384
OTAVA-ZINC01927791