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PUBCHEM-ZINC02032420

 MMsINC code: MMs02859384
Type: Neutral
Formula: C16H20ClN
SMILES:   Clc1ccc(cc1)C=1C2CCC(CC2)C=1CNC
InChI:   InChI=1/C16H20ClN/c1-18-10-15-11-2-4-12(5-3-11)16(15)13-6-8-14(17)9-7-13/h6-9,11-12,18H,2-5,10H2,1H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.796 g/mol  logS: -4.56964  SlogP: 4.133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269749  Sterimol/B1: 2.13164  Sterimol/B2: 3.42485  Sterimol/B3: 4.15838
  Sterimol/B4: 7.86606  Sterimol/L: 13.0268 
 
 Surface and Volume Properties
  Accessible surface: 492.767  Positive charged surface: 331.843  Negative charged surface: 160.924  Volume: 265.5
  Hydrophobic surface: 473.596  Hydrophilic surface: 19.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02859385
PUBCHEM-ZINC02032420