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PUBCHEM-ZINC00366997

 MMsINC code: MMs02664613
Type: Neutral
Formula: C16H14N2O2
SMILES:   OC(=O)c1ccc(cc1)-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C16H14N2O2/c1-9-7-13-14(8-10(9)2)18-15(17-13)11-3-5-12(6-4-11)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -5.40748  SlogP: 3.54494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00501056  Sterimol/B1: 2.10138  Sterimol/B2: 2.51186  Sterimol/B3: 2.52222
  Sterimol/B4: 5.39213  Sterimol/L: 16.7281 
 
 Surface and Volume Properties
  Accessible surface: 504.544  Positive charged surface: 284.21  Negative charged surface: 220.334  Volume: 255.375
  Hydrophobic surface: 373.61  Hydrophilic surface: 130.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02664614
PUBCHEM-ZINC00366997