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PUBCHEM-ZINC05700605

 MMsINC code: MMs03353066
Type: Ionized
Formula: C16H22Cl2N+
SMILES:   Clc1cc(ccc1Cl)C1C2CCC(CC2)C1C[NH2+]C
InChI:   InChI=1/C16H21Cl2N/c1-19-9-13-10-2-4-11(5-3-10)16(13)12-6-7-14(17)15(18)8-12/h6-8,10-11,13,16,19H,2-5,9H2,1H3/p+1/t10-,11+,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9975 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: 0.296546  Sterimol/B1: 2.23292  Sterimol/B2: 3.76559  Sterimol/B3: 4.91596
  Sterimol/B4: 8.94754  Sterimol/L: 13.2833 
 
 Surface and Volume Properties
  Accessible surface: 516.43  Positive charged surface: 327.451  Negative charged surface: 188.979  Volume: 294.25
  Hydrophobic surface: 464.46  Hydrophilic surface: 51.97
 
 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:


MMs03353065
PUBCHEM-ZINC05700605