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ENAMINE-ZINC05072675

 MMsINC code: MMs01583774
Type: Neutral
Formula: C20H19ClN2O2
SMILES:   Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C\NC(C)(C)C
InChI:   InChI=1/C20H19ClN2O2/c1-20(2,3)22-12-15-13-8-4-5-9-14(13)18(24)23(19(15)25)17-11-7-6-10-16(17)21/h4-12,22H,1-3H3/b15-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.837 g/mol  logS: -5.52361  SlogP: 4.256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101485  Sterimol/B1: 3.34191  Sterimol/B2: 3.97014  Sterimol/B3: 5.03322
  Sterimol/B4: 8.4241  Sterimol/L: 14.0103 
 
 Surface and Volume Properties
  Accessible surface: 592.4  Positive charged surface: 308.072  Negative charged surface: 284.329  Volume: 335.125
  Hydrophobic surface: 494.894  Hydrophilic surface: 97.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01583775
ENAMINE-ZINC05072675