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PUBCHEM-ZINC05896422

 MMsINC code: MMs03433736
Type: Ionized
Formula: C18H32N6O4+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH+](CC3)CC)N(C1=2)CC(O)COC(C)C)C
InChI:   InChI=1/C18H30N6O4/c1-5-22-6-8-23(9-7-22)17-19-15-14(16(26)20-18(27)21(15)4)24(17)10-13(25)11-28-12(2)3/h12-13,25H,5-11H2,1-4H3,(H,20,26,27)/p+2/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=47.9403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.492 g/mol  logS: -1.69247  SlogP: -2.6849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141926  Sterimol/B1: 2.17412  Sterimol/B2: 3.7982  Sterimol/B3: 4.68297
  Sterimol/B4: 12.3826  Sterimol/L: 15.7702 
 
 Surface and Volume Properties
  Accessible surface: 692.493  Positive charged surface: 552.086  Negative charged surface: 140.407  Volume: 386.25
  Hydrophobic surface: 432.186  Hydrophilic surface: 260.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs03433735
PUBCHEM-ZINC05896422