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PUBCHEM-ZINC06584947

 MMsINC code: MMs03809589
Type: Ionized
Formula: C13H24N5+
SMILES:   [NH+]1(CCCCC1)CCCCNc1nc(ncc1)N
InChI:   InChI=1/C13H23N5/c14-13-16-8-6-12(17-13)15-7-2-5-11-18-9-3-1-4-10-18/h6,8H,1-5,7,9-11H2,(H3,14,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=-22.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.37 g/mol  logS: -1.74927  SlogP: 0.3197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281691  Sterimol/B1: 2.86938  Sterimol/B2: 2.89007  Sterimol/B3: 3.69452
  Sterimol/B4: 4.83642  Sterimol/L: 18.2086 
 
 Surface and Volume Properties
  Accessible surface: 534.857  Positive charged surface: 453.306  Negative charged surface: 81.551  Volume: 267.375
  Hydrophobic surface: 369.951  Hydrophilic surface: 164.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03809588
PUBCHEM-ZINC06584947