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ENAMINE-ZINC03321131

 MMsINC code: MMs01370254
Type: Neutral
Formula: C20H18N4O6
SMILES:   Oc1nc(nc2c1cccc2)CCC(OCC(=O)Nc1cc([N+](=O)[O-])c(cc1)C)=O
InChI:   InChI=1/C20H18N4O6/c1-12-6-7-13(10-16(12)24(28)29)21-18(25)11-30-19(26)9-8-17-22-15-5-3-2-4-14(15)20(27)23-17/h2-7,10H,8-9,11H2,1H3,(H,21,25)(H,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.386 g/mol  logS: -5.1878  SlogP: 2.66649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0330749  Sterimol/B1: 2.44288  Sterimol/B2: 3.89301  Sterimol/B3: 4.62594
  Sterimol/B4: 6.09949  Sterimol/L: 22.6492 
 
 Surface and Volume Properties
  Accessible surface: 695.698  Positive charged surface: 387.894  Negative charged surface: 303.219  Volume: 358.75
  Hydrophobic surface: 444.203  Hydrophilic surface: 251.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.