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PUBCHEM-ZINC06379393

 MMsINC code: MMs03692689
Type: Neutral
Formula: C18H20ClNO
SMILES:   Clc1cc2c(cc1OC)C(CN(CC2)C)c1ccccc1
InChI:   InChI=1/C18H20ClNO/c1-20-9-8-14-10-17(19)18(21-2)11-15(14)16(12-20)13-6-4-3-5-7-13/h3-7,10-11,16H,8-9,12H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.817 g/mol  logS: -3.9288  SlogP: 3.96837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141866  Sterimol/B1: 3.37407  Sterimol/B2: 3.62792  Sterimol/B3: 4.01781
  Sterimol/B4: 8.84868  Sterimol/L: 12.4928 
 
 Surface and Volume Properties
  Accessible surface: 515.222  Positive charged surface: 350.751  Negative charged surface: 164.471  Volume: 295.375
  Hydrophobic surface: 507.062  Hydrophilic surface: 8.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03692690
PUBCHEM-ZINC06379393