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CHEMBRIDGE-ZINC04949571

 MMsINC code: MMs00813370
Type: Neutral
Formula: C23H19N3O5
SMILES:   Oc1cc(N2C(=O)c3cc([N+](=O)[O-])c(N4CCCCC4)c4c3c(ccc4)C2=O)cc
c1
InChI:   InChI=1/C23H19N3O5/c27-15-7-4-6-14(12-15)25-22(28)17-9-5-8-16-20(17)18(23(25)29)13-19(26(30)31)21(16)24-10-2-1-3-11-24/h4-9,12-13,27H,1-3,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.421 g/mol  logS: -6.74631  SlogP: 4.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571548  Sterimol/B1: 2.41021  Sterimol/B2: 4.87788  Sterimol/B3: 5.1973
  Sterimol/B4: 6.1413  Sterimol/L: 18.2399 
 
 Surface and Volume Properties
  Accessible surface: 622.142  Positive charged surface: 354.671  Negative charged surface: 259.717  Volume: 367
  Hydrophobic surface: 439.237  Hydrophilic surface: 182.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.