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ASINEX-ZINC04384246

 MMsINC code: MMs00328844
Type: Neutral
Formula: C10H17N2+
SMILES:   [NH2+]1CCn2c(ccc2C)C1CC
InChI:   InChI=1/C10H16N2/c1-3-9-10-5-4-8(2)12(10)7-6-11-9/h4-5,9,11H,3,6-7H2,1-2H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.24159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -0.58235  SlogP: 1.18652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799352  Sterimol/B1: 2.72366  Sterimol/B2: 3.22844  Sterimol/B3: 3.89536
  Sterimol/B4: 5.0812  Sterimol/L: 11.842 
 
 Surface and Volume Properties
  Accessible surface: 382.496  Positive charged surface: 288.128  Negative charged surface: 94.3678  Volume: 188
  Hydrophobic surface: 321.075  Hydrophilic surface: 61.421
 
 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


MMs00328845
ASINEX-ZINC04384246