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CHEMSTAR-ZINC01044332

 MMsINC code: MMs01077182
Type: Neutral
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5817 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: 0.115141  Sterimol/B1: 2.5493  Sterimol/B2: 2.78262  Sterimol/B3: 3.12524
  Sterimol/B4: 6.85515  Sterimol/L: 9.67448 
 
 Surface and Volume Properties
  Accessible surface: 372.692  Positive charged surface: 288.633  Negative charged surface: 84.0591  Volume: 185.625
  Hydrophobic surface: 256.448  Hydrophilic surface: 116.244
 
 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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Ions/Tautomers related molecules


MMs01077183
CHEMSTAR-ZINC01044332