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PUBCHEM-ZINC00294061

 MMsINC code: MMs02651238
Type: Neutral
Formula: C19H24ClN3
SMILES:   Clc1ccccc1N1CCN(CC1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C19H24ClN3/c1-21(2)17-9-7-16(8-10-17)15-22-11-13-23(14-12-22)19-6-4-3-5-18(19)20/h3-10H,11-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.875 g/mol  logS: -3.78862  SlogP: 3.9946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920079  Sterimol/B1: 2.32012  Sterimol/B2: 2.93362  Sterimol/B3: 5.70235
  Sterimol/B4: 5.73307  Sterimol/L: 17.407 
 
 Surface and Volume Properties
  Accessible surface: 600.539  Positive charged surface: 422.642  Negative charged surface: 177.898  Volume: 332
  Hydrophobic surface: 582.811  Hydrophilic surface: 17.728
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02651239
PUBCHEM-ZINC00294061