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CHEMDIV-ZINC00094564

 MMsINC code: MMs00832222
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cc2C3C(CC=C3)C(Nc2cc1)c1cccnc1
InChI:   InChI=1/C18H16N2O2/c21-18(22)11-6-7-16-15(9-11)13-4-1-5-14(13)17(20-16)12-3-2-8-19-10-12/h1-4,6-10,13-14,17,20H,5H2,(H,21,22)/t13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -2.33184  SlogP: 3.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640299  Sterimol/B1: 2.71824  Sterimol/B2: 3.24139  Sterimol/B3: 3.35234
  Sterimol/B4: 6.36362  Sterimol/L: 15.6756 
 
 Surface and Volume Properties
  Accessible surface: 504.103  Positive charged surface: 327.388  Negative charged surface: 176.715  Volume: 279
  Hydrophobic surface: 348.133  Hydrophilic surface: 155.97
 
 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


MMs00832223
CHEMDIV-ZINC00094564