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ASINEX-ZINC03055981

 MMsINC code: MMs00284273
Type: Neutral
Formula: C21H23N3O5
SMILES:   O(CCCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C21H23N3O5/c1-15-7-9-17(10-8-15)20(25)23-19(21(26)22-11-4-12-29-2)14-16-5-3-6-18(13-16)24(27)28/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)=118.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -5.65141  SlogP: 2.82682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635792  Sterimol/B1: 3.80172  Sterimol/B2: 4.90334  Sterimol/B3: 6.00524
  Sterimol/B4: 7.14014  Sterimol/L: 17.5997 
 
 Surface and Volume Properties
  Accessible surface: 690.616  Positive charged surface: 420.453  Negative charged surface: 270.163  Volume: 373.375
  Hydrophobic surface: 554.513  Hydrophilic surface: 136.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.