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IFLAB-ZINC00151362

 MMsINC code: MMs01976387
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cc2c(nc(cc2Nc2ccccc2C)C)cc1
InChI:   InChI=1/C18H16N2O2/c1-11-5-3-4-6-15(11)20-17-9-12(2)19-16-8-7-13(18(21)22)10-14(16)17/h3-10H,1-2H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.037  SlogP: 4.29344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760161  Sterimol/B1: 2.23227  Sterimol/B2: 2.63163  Sterimol/B3: 4.67076
  Sterimol/B4: 9.05584  Sterimol/L: 13.9792 
 
 Surface and Volume Properties
  Accessible surface: 529.533  Positive charged surface: 304.395  Negative charged surface: 219.546  Volume: 282.625
  Hydrophobic surface: 410.692  Hydrophilic surface: 118.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01976388
IFLAB-ZINC00151362