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CHEMDIV-ZINC00972005

 MMsINC code: MMs00860698
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8475 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: 0.105171  Sterimol/B1: 3.21062  Sterimol/B2: 3.51237  Sterimol/B3: 4.54665
  Sterimol/B4: 5.94395  Sterimol/L: 15.5279 
 
 Surface and Volume Properties
  Accessible surface: 506.999  Positive charged surface: 323.505  Negative charged surface: 183.494  Volume: 278
  Hydrophobic surface: 363.037  Hydrophilic surface: 143.962
 
 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


MMs00860699
CHEMDIV-ZINC00972005