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PUBCHEM-ZINC04795616

 MMsINC code: MMs03172335
Type: Neutral
Formula: C19H17Cl2N
SMILES:   Clc1cccc(Cl)c1CN(Cc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C19H17Cl2N/c1-22(13-17-18(20)10-5-11-19(17)21)12-15-8-4-7-14-6-2-3-9-16(14)15/h2-11H,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.258 g/mol  logS: -6.37069  SlogP: 6.3114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110078  Sterimol/B1: 2.78273  Sterimol/B2: 2.83504  Sterimol/B3: 4.17527
  Sterimol/B4: 6.81128  Sterimol/L: 13.7882 
 
 Surface and Volume Properties
  Accessible surface: 526.575  Positive charged surface: 263.945  Negative charged surface: 253.463  Volume: 310.75
  Hydrophobic surface: 514.907  Hydrophilic surface: 11.668
 
 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


MMs03172336
PUBCHEM-ZINC04795616