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ASINEX-ZINC00416402

 MMsINC code: MMs00131530
Type: Neutral
Formula: C17H14N2O2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2)CC)-c1ccncc1
InChI:   InChI=1/C17H14N2O2/c1-2-11-3-4-15-13(9-11)14(17(20)21)10-16(19-15)12-5-7-18-8-6-12/h3-10H,2H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -4.069  SlogP: 3.55737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020378  Sterimol/B1: 2.03921  Sterimol/B2: 3.445  Sterimol/B3: 4.20061
  Sterimol/B4: 6.43066  Sterimol/L: 15.5687 
 
 Surface and Volume Properties
  Accessible surface: 508.796  Positive charged surface: 320.293  Negative charged surface: 178.145  Volume: 266.75
  Hydrophobic surface: 361.577  Hydrophilic surface: 147.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00131531
ASINEX-ZINC00416402