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PUBCHEM-ZINC02029245

 MMsINC code: MMs02858461
Type: Ionized
Formula: C9H15N2+
SMILES:   [NH+]1(CCn2c(ccc2)C1C)C
InChI:   InChI=1/C9H14N2/c1-8-9-4-3-5-11(9)7-6-10(8)2/h3-5,8H,6-7H2,1-2H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.233 g/mol  logS: -0.19814  SlogP: 0.4393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124716  Sterimol/B1: 2.35294  Sterimol/B2: 2.54672  Sterimol/B3: 3.45167
  Sterimol/B4: 6.31444  Sterimol/L: 10.5893 
 
 Surface and Volume Properties
  Accessible surface: 352.661  Positive charged surface: 271.134  Negative charged surface: 81.5274  Volume: 168.625
  Hydrophobic surface: 274.559  Hydrophilic surface: 78.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02858460
PUBCHEM-ZINC02029245