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CHEMBRIDGE-ZINC01820986

 MMsINC code: MMs00698754
Type: Neutral
Formula: C19H19N3O5
SMILES:   OCCCNC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H19N3O5/c23-12-4-11-20-19(25)17(21-18(24)15-5-2-1-3-6-15)13-14-7-9-16(10-8-14)22(26)27/h1-3,5-10,13,23H,4,11-12H2,(H,20,25)(H,21,24)/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.377 g/mol  logS: -4.83231  SlogP: 1.8643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577348  Sterimol/B1: 3.47489  Sterimol/B2: 3.61773  Sterimol/B3: 4.78646
  Sterimol/B4: 7.25824  Sterimol/L: 17.8326 
 
 Surface and Volume Properties
  Accessible surface: 627.198  Positive charged surface: 349.533  Negative charged surface: 277.665  Volume: 336.125
  Hydrophobic surface: 433.719  Hydrophilic surface: 193.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.