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IFLAB-ZINC04497565

 MMsINC code: MMs02055426
Type: Neutral
Formula: C20H19N3O6
SMILES:   O1CCOc2c1cc(N1CC(NC(=O)c3cccc([N+](=O)[O-])c3C)CC1=O)cc2
InChI:   InChI=1/C20H19N3O6/c1-12-15(3-2-4-16(12)23(26)27)20(25)21-13-9-19(24)22(11-13)14-5-6-17-18(10-14)29-8-7-28-17/h2-6,10,13H,7-9,11H2,1H3,(H,21,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -4.65251  SlogP: 2.20972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570335  Sterimol/B1: 3.60756  Sterimol/B2: 3.92756  Sterimol/B3: 4.6131
  Sterimol/B4: 6.27003  Sterimol/L: 19.3185 
 
 Surface and Volume Properties
  Accessible surface: 633.306  Positive charged surface: 382.327  Negative charged surface: 250.979  Volume: 347.625
  Hydrophobic surface: 484.014  Hydrophilic surface: 149.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.