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ASINEX-ZINC04384243

 MMsINC code: MMs00328838
Type: Neutral
Formula: C9H15N2+
SMILES:   [NH2+]1CCn2c(ccc2)C1CC
InChI:   InChI=1/C9H14N2/c1-2-8-9-4-3-6-11(9)7-5-10-8/h3-4,6,8,10H,2,5,7H2,1H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.67572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.233 g/mol  logS: -0.26896  SlogP: 0.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100869  Sterimol/B1: 2.80652  Sterimol/B2: 3.06342  Sterimol/B3: 3.88382
  Sterimol/B4: 5.09941  Sterimol/L: 10.7254 
 
 Surface and Volume Properties
  Accessible surface: 357.772  Positive charged surface: 268.647  Negative charged surface: 89.1253  Volume: 168.875
  Hydrophobic surface: 280.363  Hydrophilic surface: 77.409
 
 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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Ions/Tautomers related molecules


MMs00328839
ASINEX-ZINC04384243