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PUBCHEM-ZINC05700607

 MMsINC code: MMs03353067
Type: Neutral
Formula: C16H21Cl2N
SMILES:   Clc1cc(Cl)ccc1C1C2CCC(CC2)C1CNC
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/t10-,11+,14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.398 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: 0.295951  Sterimol/B1: 2.52389  Sterimol/B2: 4.09779  Sterimol/B3: 4.30194
  Sterimol/B4: 8.18545  Sterimol/L: 12.8295 
 
 Surface and Volume Properties
  Accessible surface: 488.954  Positive charged surface: 293.03  Negative charged surface: 195.924  Volume: 280
  Hydrophobic surface: 471.633  Hydrophilic surface: 17.321
 
 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


MMs03353068
PUBCHEM-ZINC05700607