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IBS-ZINC05035133

 MMsINC code: MMs01917008
Type: Neutral
Formula: C20H22N6O4
SMILES:   o1nc2c(n1)c(N1CC(CCC1)C)cc(Nc1ccc(NC(=O)C)cc1)c2[N+](=O)[O-]
InChI:   InChI=1/C20H22N6O4/c1-12-4-3-9-25(11-12)17-10-16(20(26(28)29)19-18(17)23-30-24-19)22-15-7-5-14(6-8-15)21-13(2)27/h5-8,10,12,22H,3-4,9,11H2,1-2H3,(H,21,27)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=206.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.434 g/mol  logS: -5.34286  SlogP: 4.0693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125841  Sterimol/B1: 2.46785  Sterimol/B2: 2.55783  Sterimol/B3: 6.01001
  Sterimol/B4: 10.5563  Sterimol/L: 15.878 
 
 Surface and Volume Properties
  Accessible surface: 640.689  Positive charged surface: 376.832  Negative charged surface: 263.858  Volume: 365.625
  Hydrophobic surface: 390.473  Hydrophilic surface: 250.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.