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PUBCHEM-ZINC05139195

 MMsINC code: MMs03211184
Type: Ionized
Formula: C10H17N2+
SMILES:   [NH2+](C(CCC)c1cccnc1)C
InChI:   InChI=1/C10H16N2/c1-3-5-10(11-2)9-6-4-7-12-8-9/h4,6-8,10-11H,3,5H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -0.88705  SlogP: 1.2115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167664  Sterimol/B1: 2.37243  Sterimol/B2: 3.30302  Sterimol/B3: 3.84475
  Sterimol/B4: 6.33168  Sterimol/L: 12.4292 
 
 Surface and Volume Properties
  Accessible surface: 401.926  Positive charged surface: 326.341  Negative charged surface: 75.585  Volume: 192
  Hydrophobic surface: 318.329  Hydrophilic surface: 83.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03211183
PUBCHEM-ZINC05139195