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PUBCHEM-ZINC03607522

 MMsINC code: MMs03020562
Type: Ionized
Formula: C14H22Cl2N+
SMILES:   Clc1cc(Cl)ccc1C(C(CC)C)C[NH+](C)C
InChI:   InChI=1/C14H21Cl2N/c1-5-10(2)13(9-17(3)4)12-7-6-11(15)8-14(12)16/h6-8,10,13H,5,9H2,1-4H3/p+1/t10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.243 g/mol  logS: -4.50942  SlogP: 3.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261405  Sterimol/B1: 3.79329  Sterimol/B2: 4.01238  Sterimol/B3: 4.89433
  Sterimol/B4: 7.89894  Sterimol/L: 12.169 
 
 Surface and Volume Properties
  Accessible surface: 502.321  Positive charged surface: 316.016  Negative charged surface: 186.304  Volume: 281.25
  Hydrophobic surface: 420.527  Hydrophilic surface: 81.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03020561
PUBCHEM-ZINC03607522