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PUBCHEM-ZINC02006653

 MMsINC code: MMs02846642
Type: Neutral
Formula: C17H19ClN2O
SMILES:   Clc1cc2n(c3cc(OC)ccc3c2cc1)CCN(C)C
InChI:   InChI=1/C17H19ClN2O/c1-19(2)8-9-20-16-10-12(18)4-6-14(16)15-7-5-13(21-3)11-17(15)20/h4-7,10-11H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.805 g/mol  logS: -4.09803  SlogP: 4.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601474  Sterimol/B1: 2.1582  Sterimol/B2: 2.25076  Sterimol/B3: 4.12072
  Sterimol/B4: 9.82164  Sterimol/L: 13.5099 
 
 Surface and Volume Properties
  Accessible surface: 545.013  Positive charged surface: 356.025  Negative charged surface: 177.89  Volume: 295.625
  Hydrophobic surface: 532.4  Hydrophilic surface: 12.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02846643
PUBCHEM-ZINC02006653