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PUBCHEM-ZINC05158788

 MMsINC code: MMs03214872
Type: Ionized
Formula: C10H23N4+
SMILES:   [NH3+]CCCCN(CC=C(C)C)C(N)=N
InChI:   InChI=1/C10H22N4/c1-9(2)5-8-14(10(12)13)7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.3935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.322 g/mol  logS: -1.03263  SlogP: 0.17017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07831  Sterimol/B1: 2.20089  Sterimol/B2: 3.81551  Sterimol/B3: 4.08426
  Sterimol/B4: 4.73529  Sterimol/L: 14.5279 
 
 Surface and Volume Properties
  Accessible surface: 475.141  Positive charged surface: 393.422  Negative charged surface: 81.7189  Volume: 228
  Hydrophobic surface: 278.101  Hydrophilic surface: 197.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03214871
PUBCHEM-ZINC05158788