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CHEMBRIDGE-ZINC04600132

MMsINC code: MMs00772647

Type: Neutral
Formula: C18H19N3O4
SMILES:   O(\N=C(/N)\Cc1ccc([N+](=O)[O-])cc1)C(=O)CCCc1ccccc1
InChI:   InChI=1/C18H19N3O4/c19-17(13-15-9-11-16(12-10-15)21(23)24)20-25-18(22)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8,13H2,(H2,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.367 g/mol  logS: -5.23854  SlogP: 2.97554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694427  Sterimol/B1: 3.61751  Sterimol/B2: 3.61828  Sterimol/B3: 4.88906
  Sterimol/B4: 7.22997  Sterimol/L: 15.6333 
 
 Surface and Volume Properties
  Accessible surface: 628.222  Positive charged surface: 366.998  Negative charged surface: 261.224  Volume: 322
  Hydrophobic surface: 445.777  Hydrophilic surface: 182.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.