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CHEMBLOCK-ZINC04474146

 MMsINC code: MMs00552492
Type: Neutral
Formula: C21H21N3O6
SMILES:   O(C(=O)C)CCCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1cc([N+](=O)[O-])cc
c1
InChI:   InChI=1/C21H21N3O6/c1-15(25)30-12-6-11-22-21(27)19(23-20(26)17-8-3-2-4-9-17)14-16-7-5-10-18(13-16)24(28)29/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,22,27)(H,23,26)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.414 g/mol  logS: -5.45038  SlogP: 2.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858899  Sterimol/B1: 2.17021  Sterimol/B2: 2.9058  Sterimol/B3: 6.03606
  Sterimol/B4: 10.1862  Sterimol/L: 18.4374 
 
 Surface and Volume Properties
  Accessible surface: 696.931  Positive charged surface: 381.06  Negative charged surface: 315.87  Volume: 375.25
  Hydrophobic surface: 518.784  Hydrophilic surface: 178.147
 
 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.