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CHEMBRIDGE-ZINC04677216

 MMsINC code: MMs00776067
Type: Neutral
Formula: C19H19N3O5
SMILES:   O(C(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(N3CCCC3)cc2)cc1)C
InChI:   InChI=1/C19H19N3O5/c1-27-19(24)13-4-7-15(8-5-13)20-18(23)14-6-9-16(17(12-14)22(25)26)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=170.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.377 g/mol  logS: -5.00662  SlogP: 3.2339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233895  Sterimol/B1: 3.19808  Sterimol/B2: 3.39294  Sterimol/B3: 3.46651
  Sterimol/B4: 6.41361  Sterimol/L: 20.2916 
 
 Surface and Volume Properties
  Accessible surface: 628.055  Positive charged surface: 394.884  Negative charged surface: 233.171  Volume: 333.875
  Hydrophobic surface: 465.012  Hydrophilic surface: 163.043
 
 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.