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CHEMDIV-ZINC01418688

 MMsINC code: MMs00865664
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cc2C3C(CC=C3)C(Nc2cc1)c1ncccc1
InChI:   InChI=1/C18H16N2O2/c21-18(22)11-7-8-15-14(10-11)12-4-3-5-13(12)17(20-15)16-6-1-2-9-19-16/h1-4,6-10,12-13,17,20H,5H2,(H,21,22)/t12-,13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -2.48476  SlogP: 3.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718346  Sterimol/B1: 2.95667  Sterimol/B2: 3.70597  Sterimol/B3: 4.63324
  Sterimol/B4: 6.66108  Sterimol/L: 15.8082 
 
 Surface and Volume Properties
  Accessible surface: 517.35  Positive charged surface: 322.618  Negative charged surface: 194.732  Volume: 280.125
  Hydrophobic surface: 359.038  Hydrophilic surface: 158.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00865665
CHEMDIV-ZINC01418688