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CHEMBRIDGE-ZINC04989003

 MMsINC code: MMs00821120
Type: Neutral
Formula: C19H22ClNO
SMILES:   Clc1ccc(Oc2cc(ccc2)CN2CCC(CC2)C)cc1
InChI:   InChI=1/C19H22ClNO/c1-15-9-11-21(12-10-15)14-16-3-2-4-19(13-16)22-18-7-5-17(20)6-8-18/h2-8,13,15H,9-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.844 g/mol  logS: -5.0427  SlogP: 5.6306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060359  Sterimol/B1: 2.46014  Sterimol/B2: 3.65632  Sterimol/B3: 3.671
  Sterimol/B4: 6.50108  Sterimol/L: 18.2018 
 
 Surface and Volume Properties
  Accessible surface: 585.454  Positive charged surface: 361.938  Negative charged surface: 223.517  Volume: 317.625
  Hydrophobic surface: 556.831  Hydrophilic surface: 28.623
 
 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


MMs00821121
CHEMBRIDGE-ZINC04989003