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PUBCHEM-ZINC05729944

 MMsINC code: MMs03362095
Type: Ionized
Formula: C10H17N2+
SMILES:   [NH+]1(CC(c2[nH]ccc2C1C)C)C
InChI:   InChI=1/C10H16N2/c1-7-6-12(3)8(2)9-4-5-11-10(7)9/h4-5,7-8,11H,6H2,1-3H3/p+1/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -0.54093  SlogP: 0.803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115103  Sterimol/B1: 2.54917  Sterimol/B2: 2.78244  Sterimol/B3: 3.1259
  Sterimol/B4: 6.85533  Sterimol/L: 9.6735 
 
 Surface and Volume Properties
  Accessible surface: 375.847  Positive charged surface: 288.752  Negative charged surface: 87.0945  Volume: 185.625
  Hydrophobic surface: 256.099  Hydrophilic surface: 119.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03362094
PUBCHEM-ZINC05729944