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IBS-ZINC05164620

 MMsINC code: MMs01926947
Type: Neutral
Formula: C15H26N6O4
SMILES:   O(CCNc1nc(N2CC(CC(C2)C)C)c([N+](=O)[O-])c(n1)N)CCO
InChI:   InChI=1/C15H26N6O4/c1-10-7-11(2)9-20(8-10)14-12(21(23)24)13(16)18-15(19-14)17-3-5-25-6-4-22/h10-11,22H,3-9H2,1-2H3,(H3,16,17,18,19)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=76.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.411 g/mol  logS: -2.84477  SlogP: 0.8701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120235  Sterimol/B1: 2.29098  Sterimol/B2: 2.52725  Sterimol/B3: 6.52203
  Sterimol/B4: 8.36613  Sterimol/L: 15.4677 
 
 Surface and Volume Properties
  Accessible surface: 644.251  Positive charged surface: 496.541  Negative charged surface: 147.71  Volume: 331.75
  Hydrophobic surface: 367.051  Hydrophilic surface: 277.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.