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CHEMBRIDGE-ZINC02494846

 MMsINC code: MMs00711318
Type: Neutral
Formula: C15H25ClN2
SMILES:   Clc1ccccc1CN(CCN(CC)CC)CC
InChI:   InChI=1/C15H25ClN2/c1-4-17(5-2)11-12-18(6-3)13-14-9-7-8-10-15(14)16/h7-10H,4-6,11-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.832 g/mol  logS: -2.87014  SlogP: 3.7701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243252  Sterimol/B1: 2.30721  Sterimol/B2: 4.13548  Sterimol/B3: 6.28985
  Sterimol/B4: 7.37068  Sterimol/L: 12.247 
 
 Surface and Volume Properties
  Accessible surface: 531.985  Positive charged surface: 356.957  Negative charged surface: 175.028  Volume: 289.25
  Hydrophobic surface: 460.742  Hydrophilic surface: 71.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00711319
CHEMBRIDGE-ZINC02494846