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PUBCHEM-ZINC00004594

 MMsINC code: MMs02625903
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(Cc1nn(c2c1cccc2)Cc1ccccc1)C(C(O)=O)(C)C
InChI:   InChI=1/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -4.24889  SlogP: 3.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821029  Sterimol/B1: 2.30047  Sterimol/B2: 5.13972  Sterimol/B3: 5.46651
  Sterimol/B4: 5.92062  Sterimol/L: 16.115 
 
 Surface and Volume Properties
  Accessible surface: 591.414  Positive charged surface: 337.622  Negative charged surface: 248.191  Volume: 319
  Hydrophobic surface: 440.644  Hydrophilic surface: 150.77
 
 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


MMs02625904
PUBCHEM-ZINC00004594