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ASINEX-ZINC02308139

 MMsINC code: MMs00268462
Type: Neutral
Formula: C21H23N3O6
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NCCCO
C
InChI:   InChI=1/C21H23N3O6/c1-29-12-4-11-22-21(26)19(14-15-5-3-6-17(13-15)24(27)28)23-20(25)16-7-9-18(30-2)10-8-16/h3,5-10,13-14H,4,11-12H2,1-2H3,(H,22,26)(H,23,25)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.43 g/mol  logS: -5.22787  SlogP: 2.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032606  Sterimol/B1: 3.3639  Sterimol/B2: 3.59741  Sterimol/B3: 4.13271
  Sterimol/B4: 10.2161  Sterimol/L: 20.9239 
 
 Surface and Volume Properties
  Accessible surface: 709.268  Positive charged surface: 446.452  Negative charged surface: 262.816  Volume: 381.875
  Hydrophobic surface: 540.982  Hydrophilic surface: 168.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.