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PUBCHEM-ZINC05139208

 MMsINC code: MMs03211197
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2763 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: 0.167743  Sterimol/B1: 2.37179  Sterimol/B2: 3.30469  Sterimol/B3: 3.84555
  Sterimol/B4: 6.33369  Sterimol/L: 12.4287 
 
 Surface and Volume Properties
  Accessible surface: 399.805  Positive charged surface: 325.859  Negative charged surface: 73.9465  Volume: 192.125
  Hydrophobic surface: 314.033  Hydrophilic surface: 85.772
 
 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:


MMs03211196
PUBCHEM-ZINC05139208