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PUBCHEM-ZINC00277995

 MMsINC code: MMs02649309
Type: Neutral
Formula: C13H21ClN2
SMILES:   Clc1ccc(cc1)CN(CCN(C)C)CC
InChI:   InChI=1/C13H21ClN2/c1-4-16(10-9-15(2)3)11-12-5-7-13(14)8-6-12/h5-8H,4,9-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.778 g/mol  logS: -2.21572  SlogP: 2.9899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148528  Sterimol/B1: 2.41192  Sterimol/B2: 3.10097  Sterimol/B3: 3.97868
  Sterimol/B4: 8.96284  Sterimol/L: 12.9889 
 
 Surface and Volume Properties
  Accessible surface: 491.271  Positive charged surface: 344.136  Negative charged surface: 147.134  Volume: 254.875
  Hydrophobic surface: 461.077  Hydrophilic surface: 30.194
 
 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


MMs02649310
PUBCHEM-ZINC00277995