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PUBCHEM-ZINC04655780

 MMsINC code: MMs03147852
Type: Neutral
Formula: C18H22ClN
SMILES:   Clc1ccc(cc1)C(CN)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H22ClN/c1-18(2,3)15-8-4-13(5-9-15)17(12-20)14-6-10-16(19)11-7-14/h4-11,17H,12,20H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.834 g/mol  logS: -5.5076  SlogP: 4.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152529  Sterimol/B1: 2.44656  Sterimol/B2: 3.98106  Sterimol/B3: 4.89228
  Sterimol/B4: 6.46311  Sterimol/L: 14.2162 
 
 Surface and Volume Properties
  Accessible surface: 543.841  Positive charged surface: 320.209  Negative charged surface: 223.632  Volume: 299.5
  Hydrophobic surface: 433.205  Hydrophilic surface: 110.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03147853
PUBCHEM-ZINC04655780