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ASINEX-ZINC03996177

 MMsINC code: MMs00295183
Type: Neutral
Formula: C18H15NO
SMILES:   O=C(\C=C\c1ccccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C18H15NO/c1-13-18(15-9-5-6-10-16(15)19-13)17(20)12-11-14-7-3-2-4-8-14/h2-12,19H,1H3/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.324 g/mol  logS: -4.5668  SlogP: 4.37242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100027  Sterimol/B1: 2.26002  Sterimol/B2: 4.13288  Sterimol/B3: 4.41765
  Sterimol/B4: 8.22569  Sterimol/L: 15.1905 
 
 Surface and Volume Properties
  Accessible surface: 521.678  Positive charged surface: 270.634  Negative charged surface: 246.631  Volume: 270.125
  Hydrophobic surface: 464.322  Hydrophilic surface: 57.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00295184
ASINEX-ZINC03996177