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RSCI-ZINC00138124

 MMsINC code: MMs03911384
Type: Neutral
Formula: C18H14N2O2
SMILES:   OC(=O)c1ccccc1C1Nc2c(-n3c1ccc3)cccc2
InChI:   InChI=1/C18H14N2O2/c21-18(22)13-7-2-1-6-12(13)17-16-10-5-11-20(16)15-9-4-3-8-14(15)19-17/h1-11,17,19H,(H,21,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.322 g/mol  logS: -3.35505  SlogP: 3.7859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298329  Sterimol/B1: 2.41948  Sterimol/B2: 4.84172  Sterimol/B3: 6.36431
  Sterimol/B4: 6.36886  Sterimol/L: 12.1107 
 
 Surface and Volume Properties
  Accessible surface: 492.638  Positive charged surface: 274.077  Negative charged surface: 218.561  Volume: 274.75
  Hydrophobic surface: 379.957  Hydrophilic surface: 112.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03911385
RSCI-ZINC00138124