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PUBCHEM-ZINC01999241

 MMsINC code: MMs02841717
Type: Neutral
Formula: C19H22ClNO
SMILES:   Clc1ccc(cc1)CCC1N(CCc2c1ccc(OC)c2)C
InChI:   InChI=1/C19H22ClNO/c1-21-12-11-15-13-17(22-2)8-9-18(15)19(21)10-5-14-3-6-16(20)7-4-14/h3-4,6-9,13,19H,5,10-12H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.844 g/mol  logS: -4.25601  SlogP: 4.60584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842504  Sterimol/B1: 2.33752  Sterimol/B2: 2.91443  Sterimol/B3: 4.02373
  Sterimol/B4: 8.69161  Sterimol/L: 15.581 
 
 Surface and Volume Properties
  Accessible surface: 558.718  Positive charged surface: 361.117  Negative charged surface: 197.601  Volume: 314.625
  Hydrophobic surface: 548.157  Hydrophilic surface: 10.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02841718
PUBCHEM-ZINC01999241