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PUBCHEM-ZINC00282875

 MMsINC code: MMs02650263
Type: Neutral
Formula: C15H17ClN2O
SMILES:   Clc1ccccc1N1CCN(CC1)Cc1occc1
InChI:   InChI=1/C15H17ClN2O/c16-14-5-1-2-6-15(14)18-9-7-17(8-10-18)12-13-4-3-11-19-13/h1-6,11H,7-10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.767 g/mol  logS: -3.61278  SlogP: 3.5216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1063  Sterimol/B1: 2.20946  Sterimol/B2: 2.33523  Sterimol/B3: 5.23676
  Sterimol/B4: 5.47389  Sterimol/L: 14.963 
 
 Surface and Volume Properties
  Accessible surface: 505.429  Positive charged surface: 292.815  Negative charged surface: 212.614  Volume: 266
  Hydrophobic surface: 473.306  Hydrophilic surface: 32.123
 
 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


MMs02650264
PUBCHEM-ZINC00282875