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PUBCHEM-ZINC04202850

 MMsINC code: MMs03099121
Type: Neutral
Formula: C19H19ClN2O2
SMILES:   Clc1ccccc1C(NC)c1c2c([nH]c1C(OCC)=O)cccc2
InChI:   InChI=1/C19H19ClN2O2/c1-3-24-19(23)18-16(13-9-5-7-11-15(13)22-18)17(21-2)12-8-4-6-10-14(12)20/h4-11,17,21-22H,3H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.826 g/mol  logS: -4.77933  SlogP: 4.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242182  Sterimol/B1: 4.07459  Sterimol/B2: 4.71067  Sterimol/B3: 5.64756
  Sterimol/B4: 6.89822  Sterimol/L: 14.3227 
 
 Surface and Volume Properties
  Accessible surface: 572.161  Positive charged surface: 363.197  Negative charged surface: 205.907  Volume: 322.625
  Hydrophobic surface: 489.402  Hydrophilic surface: 82.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03099122
PUBCHEM-ZINC04202850