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PUBCHEM-ZINC05113217

 MMsINC code: MMs03201573
Type: Ionized
Formula: C13H30N4O4+2
SMILES:   OC(CC[NH3+])C[NH2+]CCCCC(NC(=O)CC[NH3+])C(=O)[O-]
InChI:   InChI=1/C13H28N4O4/c14-6-4-10(18)9-16-8-2-1-3-11(13(20)21)17-12(19)5-7-15/h10-11,16,18H,1-9,14-15H2,(H,17,19)(H,20,21)/p+2/t10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.407 g/mol  logS: 0.41765  SlogP: -5.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237119  Sterimol/B1: 2.86112  Sterimol/B2: 3.12334  Sterimol/B3: 5.24265
  Sterimol/B4: 6.13019  Sterimol/L: 19.9907 
 
 Surface and Volume Properties
  Accessible surface: 637.167  Positive charged surface: 524.625  Negative charged surface: 112.542  Volume: 310.625
  Hydrophobic surface: 294.781  Hydrophilic surface: 342.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 3
  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: 0
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Parent related molecule:


MMs03201572
PUBCHEM-ZINC05113217