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ENAMINE-ZINC05660139

 MMsINC code: MMs01631379
Type: Neutral
Formula: C18H24N4O6
SMILES:   O(C(=O)c1cc([N+](=O)[O-])c(N2CCCC2)cc1)CC(=O)NC(=O)NC(C)(C)C
InChI:   InChI=1/C18H24N4O6/c1-18(2,3)20-17(25)19-15(23)11-28-16(24)12-6-7-13(14(10-12)22(26)27)21-8-4-5-9-21/h6-7,10H,4-5,8-9,11H2,1-3H3,(H2,19,20,23,25)

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Potential Energy
Epot(MMFF94)=143.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.412 g/mol  logS: -4.41936  SlogP: 1.9761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248723  Sterimol/B1: 2.37763  Sterimol/B2: 3.0588  Sterimol/B3: 4.87156
  Sterimol/B4: 7.1647  Sterimol/L: 20.5665 
 
 Surface and Volume Properties
  Accessible surface: 666.522  Positive charged surface: 426.835  Negative charged surface: 239.687  Volume: 357.875
  Hydrophobic surface: 404.278  Hydrophilic surface: 262.244
 
 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.