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IBS-ZINC05146423

 MMsINC code: MMs01924292
Type: Neutral
Formula: C15H26N6O3
SMILES:   O(CCCNc1nc(N2CC(CC(C2)C)C)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C15H26N6O3/c1-10-7-11(2)9-20(8-10)14-12(21(22)23)13(16)18-15(19-14)17-5-4-6-24-3/h10-11H,4-9H2,1-3H3,(H3,16,17,18,19)/t10-,11+

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Potential Energy
Epot(MMFF94)=57.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.412 g/mol  logS: -3.24908  SlogP: 1.8977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960407  Sterimol/B1: 2.37095  Sterimol/B2: 2.40899  Sterimol/B3: 7.37337
  Sterimol/B4: 7.55546  Sterimol/L: 17.4026 
 
 Surface and Volume Properties
  Accessible surface: 635.403  Positive charged surface: 489.715  Negative charged surface: 145.688  Volume: 326.625
  Hydrophobic surface: 395.016  Hydrophilic surface: 240.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.