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PUBCHEM-ZINC05700607

 MMsINC code: MMs03353068
Type: Ionized
Formula: C16H22Cl2N+
SMILES:   Clc1cc(Cl)ccc1C1C2CCC(CC2)C1C[NH2+]C
InChI:   InChI=1/C16H21Cl2N/c1-19-9-14-10-2-4-11(5-3-10)16(14)13-7-6-12(17)8-15(13)18/h6-8,10-11,14,16,19H,2-5,9H2,1H3/p+1/t10-,11+,14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.265 g/mol  logS: -5.4066  SlogP: 3.7064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285123  Sterimol/B1: 2.2982  Sterimol/B2: 3.1683  Sterimol/B3: 5.39756
  Sterimol/B4: 8.59098  Sterimol/L: 13.3359 
 
 Surface and Volume Properties
  Accessible surface: 506.487  Positive charged surface: 316.048  Negative charged surface: 190.439  Volume: 289.375
  Hydrophobic surface: 457.874  Hydrophilic surface: 48.613
 
 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:


MMs03353067
PUBCHEM-ZINC05700607