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PUBCHEM-ZINC06691862

 MMsINC code: MMs03839410
Type: Ionized
Formula: C10H22N3O+
SMILES:   O\N=C(\N)/CCCC[NH+]1CCCCC1
InChI:   InChI=1/C10H21N3O/c11-10(12-14)6-2-5-9-13-7-3-1-4-8-13/h14H,1-9H2,(H2,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.06661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.306 g/mol  logS: -0.59743  SlogP: -0.0281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051238  Sterimol/B1: 3.05817  Sterimol/B2: 3.20139  Sterimol/B3: 3.54958
  Sterimol/B4: 4.03633  Sterimol/L: 15.0784 
 
 Surface and Volume Properties
  Accessible surface: 457.715  Positive charged surface: 377.982  Negative charged surface: 79.7328  Volume: 218
  Hydrophobic surface: 300.941  Hydrophilic surface: 156.774
 
 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:


MMs03839409
PUBCHEM-ZINC06691862