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ASINEX-ZINC04065352

 MMsINC code: MMs00300054
Type: Neutral
Formula: C19H23N3O6
SMILES:   O(C(=O)C=1C(NC(=O)NC=1C)c1cc([N+](=O)[O-])c(O)cc1)C1CC(CCC1)
C
InChI:   InChI=1/C19H23N3O6/c1-10-4-3-5-13(8-10)28-18(24)16-11(2)20-19(25)21-17(16)12-6-7-15(23)14(9-12)22(26)27/h6-7,9-10,13,17,23H,3-5,8H2,1-2H3,(H2,20,21,25)/t10-,13+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.408 g/mol  logS: -4.9322  SlogP: 3.1457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119568  Sterimol/B1: 2.55457  Sterimol/B2: 4.46693  Sterimol/B3: 5.93531
  Sterimol/B4: 6.20558  Sterimol/L: 14.9456 
 
 Surface and Volume Properties
  Accessible surface: 580.52  Positive charged surface: 361.695  Negative charged surface: 218.825  Volume: 348.875
  Hydrophobic surface: 355.324  Hydrophilic surface: 225.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.