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NCID-ZINC01721793

MMsINC code: MMs02346421

Type: Neutral
Formula: C19H20N2O6
SMILES:   O(C(=O)C(C(C(N)c1ccccc1)c1cc([N+](=O)[O-])ccc1)C(OC)=O)C
InChI:   InChI=1/C19H20N2O6/c1-26-18(22)16(19(23)27-2)15(17(20)12-7-4-3-5-8-12)13-9-6-10-14(11-13)21(24)25/h3-11,15-17H,20H2,1-2H3/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.377 g/mol  logS: -4.11678  SlogP: 2.4361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.412849  Sterimol/B1: 2.24223  Sterimol/B2: 3.17797  Sterimol/B3: 6.53333
  Sterimol/B4: 9.0875  Sterimol/L: 15.0344 
 
 Surface and Volume Properties
  Accessible surface: 593.945  Positive charged surface: 359.918  Negative charged surface: 234.028  Volume: 336.25
  Hydrophobic surface: 422.399  Hydrophilic surface: 171.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02346422
NCID-ZINC01721793