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PUBCHEM-ZINC03021198

 MMsINC code: MMs02981231
Type: Neutral
Formula: C18H16N2O2
SMILES:   o1c2c(nc1/C(=C/Nc1c(cccc1C)C)/C=O)cccc2
InChI:   InChI=1/C18H16N2O2/c1-12-6-5-7-13(2)17(12)19-10-14(11-21)18-20-15-8-3-4-9-16(15)22-18/h3-11,19H,1-2H3/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.04672  SlogP: 4.09654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.087356  Sterimol/B1: 2.19593  Sterimol/B2: 2.5354  Sterimol/B3: 5.53712
  Sterimol/B4: 6.545  Sterimol/L: 16.3206 
 
 Surface and Volume Properties
  Accessible surface: 546.953  Positive charged surface: 322.682  Negative charged surface: 224.271  Volume: 285.625
  Hydrophobic surface: 448.83  Hydrophilic surface: 98.123
 
 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


MMs02981232
PUBCHEM-ZINC03021198