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IBS-ZINC05163721

 MMsINC code: MMs01926322
Type: Neutral
Formula: C16H29N7O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)NCCCN(C)C)N1CC(CC(C1)C)C
InChI:   InChI=1/C16H29N7O2/c1-11-8-12(2)10-22(9-11)15-13(23(24)25)14(17)19-16(20-15)18-6-5-7-21(3)4/h11-12H,5-10H2,1-4H3,(H3,17,18,19,20)/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=65.4016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.455 g/mol  logS: -3.00433  SlogP: 1.8129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674429  Sterimol/B1: 2.31485  Sterimol/B2: 2.43058  Sterimol/B3: 6.07517
  Sterimol/B4: 8.28071  Sterimol/L: 18.0781 
 
 Surface and Volume Properties
  Accessible surface: 648.329  Positive charged surface: 517.92  Negative charged surface: 130.409  Volume: 346.125
  Hydrophobic surface: 423.507  Hydrophilic surface: 224.822
 
 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


MMs01926323
IBS-ZINC05163721