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PUBCHEM-ZINC05976049

 MMsINC code: MMs03471519
Type: Ionized
Formula: C10H15N2+
SMILES:   [NH+]1(Cc2n(CC1)ccc2)CC=C
InChI:   InChI=1/C10H14N2/c1-2-5-11-7-8-12-6-3-4-10(12)9-11/h2-4,6H,1,5,7-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.01695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.244 g/mol  logS: -0.36716  SlogP: 0.6054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101314  Sterimol/B1: 2.097  Sterimol/B2: 3.75482  Sterimol/B3: 4.15257
  Sterimol/B4: 4.47283  Sterimol/L: 12.1345 
 
 Surface and Volume Properties
  Accessible surface: 385.457  Positive charged surface: 271.345  Negative charged surface: 114.112  Volume: 184.25
  Hydrophobic surface: 288.369  Hydrophilic surface: 97.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03471518
PUBCHEM-ZINC05976049