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PUBCHEM-ZINC05700605

 MMsINC code: MMs03353065
Type: Neutral
Formula: C16H21Cl2N
SMILES:   Clc1cc(ccc1Cl)C1C2CCC(CC2)C1CNC
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/t10-,11+,13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.257 g/mol  logS: -5.43099  SlogP: 4.7326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293921  Sterimol/B1: 2.53049  Sterimol/B2: 3.29664  Sterimol/B3: 5.09855
  Sterimol/B4: 7.86136  Sterimol/L: 12.8219 
 
 Surface and Volume Properties
  Accessible surface: 483.833  Positive charged surface: 295.22  Negative charged surface: 188.613  Volume: 280.5
  Hydrophobic surface: 466.214  Hydrophilic surface: 17.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03353066
PUBCHEM-ZINC05700605