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PUBCHEM-ZINC05501244

 MMsINC code: MMs03288732
Type: Ionized
Formula: C12H28N6O3+2
SMILES:   O=C(NC(CCCC[NH3+])C(=O)[O-])C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C12H26N6O3/c13-6-2-1-5-9(11(20)21)18-10(19)8(14)4-3-7-17-12(15)16/h8-9H,1-7,13-14H2,(H,18,19)(H,20,21)(H4,15,16,17)/p+2/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=-37.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.395 g/mol  logS: -0.65834  SlogP: -6.3126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559033  Sterimol/B1: 4.08637  Sterimol/B2: 4.19635  Sterimol/B3: 4.35534
  Sterimol/B4: 4.37981  Sterimol/L: 19.4405 
 
 Surface and Volume Properties
  Accessible surface: 611.748  Positive charged surface: 493.842  Negative charged surface: 117.905  Volume: 302.625
  Hydrophobic surface: 222.283  Hydrophilic surface: 389.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 5
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03288731
PUBCHEM-ZINC05501244