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PUBCHEM-ZINC01999775

 MMsINC code: MMs02842146
Type: Neutral
Formula: C17H19Cl2NO
SMILES:   Clc1cc(ccc1)C(OCCN(C)C)c1ccc(Cl)cc1
InChI:   InChI=1/C17H19Cl2NO/c1-20(2)10-11-21-17(13-6-8-15(18)9-7-13)14-4-3-5-16(19)12-14/h3-9,12,17H,10-11H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.251 g/mol  logS: -4.63545  SlogP: 4.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211936  Sterimol/B1: 3.94375  Sterimol/B2: 5.16949  Sterimol/B3: 5.56022
  Sterimol/B4: 5.82714  Sterimol/L: 14.1218 
 
 Surface and Volume Properties
  Accessible surface: 566.968  Positive charged surface: 324.891  Negative charged surface: 242.077  Volume: 311.25
  Hydrophobic surface: 566.968  Hydrophilic surface: 0
 
 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


MMs02842147
PUBCHEM-ZINC01999775