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ASINEX-ZINC04888446

 MMsINC code: MMs00394974
Type: Neutral
Formula: C21H24N4O5
SMILES:   O(CC)c1ccc(NC(=O)N2CCC(NC(=O)c3cc([N+](=O)[O-])ccc3)CC2)cc1
InChI:   InChI=1/C21H24N4O5/c1-2-30-19-8-6-16(7-9-19)23-21(27)24-12-10-17(11-13-24)22-20(26)15-4-3-5-18(14-15)25(28)29/h3-9,14,17H,2,10-13H2,1H3,(H,22,26)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -4.98287  SlogP: 3.4198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493178  Sterimol/B1: 3.44053  Sterimol/B2: 4.27397  Sterimol/B3: 4.54912
  Sterimol/B4: 5.68333  Sterimol/L: 23.9607 
 
 Surface and Volume Properties
  Accessible surface: 710.793  Positive charged surface: 425.899  Negative charged surface: 284.895  Volume: 380.75
  Hydrophobic surface: 527.439  Hydrophilic surface: 183.354
 
 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.