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PUBCHEM-ZINC00278058

 MMsINC code: MMs02649328
Type: Ionized
Formula: C13H21Cl2N2+
SMILES:   Clc1cc(ccc1Cl)C[NH+](CCN(C)C)CC
InChI:   InChI=1/C13H20Cl2N2/c1-4-17(8-7-16(2)3)10-11-5-6-12(14)13(15)9-11/h5-6,9H,4,7-8,10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.231 g/mol  logS: -2.92562  SlogP: 2.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203852  Sterimol/B1: 2.46683  Sterimol/B2: 4.24917  Sterimol/B3: 4.54845
  Sterimol/B4: 9.07777  Sterimol/L: 13.0508 
 
 Surface and Volume Properties
  Accessible surface: 520.53  Positive charged surface: 336.346  Negative charged surface: 184.184  Volume: 278.625
  Hydrophobic surface: 484.774  Hydrophilic surface: 35.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02649327
PUBCHEM-ZINC00278058