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PUBCHEM-ZINC00278969

 MMsINC code: MMs02649535
Type: Neutral
Formula: C13H21ClN2
SMILES:   Clc1cc(ccc1)CN(CCN(C)C)CC
InChI:   InChI=1/C13H21ClN2/c1-4-16(9-8-15(2)3)11-12-6-5-7-13(14)10-12/h5-7,10H,4,8-9,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8651 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: 0.156399  Sterimol/B1: 2.43512  Sterimol/B2: 3.94339  Sterimol/B3: 4.1868
  Sterimol/B4: 8.277  Sterimol/L: 13.0157 
 
 Surface and Volume Properties
  Accessible surface: 487.873  Positive charged surface: 339.271  Negative charged surface: 148.601  Volume: 253.375
  Hydrophobic surface: 456.39  Hydrophilic surface: 31.483
 
 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


MMs02649536
PUBCHEM-ZINC00278969