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PUBCHEM-ZINC02573312

 MMsINC code: MMs02903319
Type: Neutral
Formula: C14H15ClN2
SMILES:   Clc1ccc(cc1)CCNCc1cccnc1
InChI:   InChI=1/C14H15ClN2/c15-14-5-3-12(4-6-14)7-9-17-11-13-2-1-8-16-10-13/h1-6,8,10,17H,7,9,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.741 g/mol  logS: -2.4309  SlogP: 3.33367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358368  Sterimol/B1: 2.72438  Sterimol/B2: 2.9413  Sterimol/B3: 3.24235
  Sterimol/B4: 4.73544  Sterimol/L: 17.5048 
 
 Surface and Volume Properties
  Accessible surface: 496.638  Positive charged surface: 303.301  Negative charged surface: 193.337  Volume: 246.125
  Hydrophobic surface: 459.43  Hydrophilic surface: 37.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02903320
PUBCHEM-ZINC02573312