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PUBCHEM-ZINC06024602

 MMsINC code: MMs03499570
Type: Neutral
Formula: C20H18N4O4
SMILES:   O(CC)c1cc(cc([N+](=O)[O-])c1O)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n
1)C
InChI:   InChI=1/C20H18N4O4/c1-4-28-18-9-13(8-17(19(18)25)24(26)27)7-14(10-21)20-22-15-5-11(2)12(3)6-16(15)23-20/h5-9,25H,4H2,1-3H3,(H,22,23)/b14-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.388 g/mol  logS: -6.02435  SlogP: 4.25642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127803  Sterimol/B1: 2.20716  Sterimol/B2: 3.47036  Sterimol/B3: 6.90647
  Sterimol/B4: 9.10432  Sterimol/L: 16.2157 
 
 Surface and Volume Properties
  Accessible surface: 623.364  Positive charged surface: 354.038  Negative charged surface: 269.326  Volume: 345.625
  Hydrophobic surface: 390.603  Hydrophilic surface: 232.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.