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ASINEX-ZINC04298793

 MMsINC code: MMs00323416
Type: Neutral
Formula: C13H22N+
SMILES:   [NH2+]1C(CC=CC1CC(C)=C)CC(C)=C
InChI:   InChI=1/C13H21N/c1-10(2)8-12-6-5-7-13(14-12)9-11(3)4/h5-6,12-14H,1,3,7-9H2,2,4H3/p+1/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.326 g/mol  logS: -1.91367  SlogP: 2.1793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242249  Sterimol/B1: 2.50003  Sterimol/B2: 2.94332  Sterimol/B3: 4.59416
  Sterimol/B4: 8.06158  Sterimol/L: 10.301 
 
 Surface and Volume Properties
  Accessible surface: 444.293  Positive charged surface: 307.51  Negative charged surface: 136.784  Volume: 232.625
  Hydrophobic surface: 355.061  Hydrophilic surface: 89.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00323417
ASINEX-ZINC04298793