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CHEMBRIDGE-ZINC03999351

 MMsINC code: MMs00758324
Type: Neutral
Formula: C18H16N2O3
SMILES:   Oc1c2c(c(N)c(N3CCCC3)c1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C18H16N2O3/c19-16-12(20-7-3-4-8-20)9-13(21)14-15(16)18(23)11-6-2-1-5-10(11)17(14)22/h1-2,5-6,9,21H,3-4,7-8,19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -3.72372  SlogP: 2.35  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230443  Sterimol/B1: 2.92582  Sterimol/B2: 3.09643  Sterimol/B3: 4.35801
  Sterimol/B4: 4.99236  Sterimol/L: 15.6752 
 
 Surface and Volume Properties
  Accessible surface: 505.903  Positive charged surface: 342.683  Negative charged surface: 163.221  Volume: 283.125
  Hydrophobic surface: 356.438  Hydrophilic surface: 149.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.