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ASINEX-ZINC04065751

 MMsINC code: MMs00300128
Type: Neutral
Formula: C19H23N3O6
SMILES:   O(C(=O)C=1C(NC(=O)NC=1C)c1cc([N+](=O)[O-])c(O)cc1)C1CCCCCC1
InChI:   InChI=1/C19H23N3O6/c1-11-16(18(24)28-13-6-4-2-3-5-7-13)17(21-19(25)20-11)12-8-9-15(23)14(10-12)22(26)27/h8-10,13,17,23H,2-7H2,1H3,(H2,20,21,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.408 g/mol  logS: -4.9322  SlogP: 3.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127776  Sterimol/B1: 2.37261  Sterimol/B2: 2.51338  Sterimol/B3: 4.72477
  Sterimol/B4: 10.2255  Sterimol/L: 14.6518 
 
 Surface and Volume Properties
  Accessible surface: 583.711  Positive charged surface: 357.27  Negative charged surface: 226.441  Volume: 344.625
  Hydrophobic surface: 373.786  Hydrophilic surface: 209.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.