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CHEMSTAR-ZINC04125083

 MMsINC code: MMs01107912
Type: Neutral
Formula: C24H26N4O6
SMILES:   o1cccc1CNc1cc(N2CCN(CC2)C(=O)c2cc(OC)c(OC)cc2)ccc1[N+](=O)[O
-]
InChI:   InChI=1/C24H26N4O6/c1-32-22-8-5-17(14-23(22)33-2)24(29)27-11-9-26(10-12-27)18-6-7-21(28(30)31)20(15-18)25-16-19-4-3-13-34-19/h3-8,13-15,25H,9-12,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.494 g/mol  logS: -5.50253  SlogP: 4.0459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654626  Sterimol/B1: 2.68046  Sterimol/B2: 4.05135  Sterimol/B3: 6.24843
  Sterimol/B4: 6.82345  Sterimol/L: 22.0684 
 
 Surface and Volume Properties
  Accessible surface: 765.943  Positive charged surface: 491.248  Negative charged surface: 274.695  Volume: 426.625
  Hydrophobic surface: 606.827  Hydrophilic surface: 159.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.