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ASINEX-ZINC04992628

 MMsINC code: MMs00424745
Type: Neutral
Formula: C13H20N+
SMILES:   [NH2+]1C(CC(=CC1CC=C)C=C)CC=C
InChI:   InChI=1/C13H19N/c1-4-7-12-9-11(6-3)10-13(14-12)8-5-2/h4-6,9,12-14H,1-3,7-8,10H2/p+1/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.38559  SlogP: 1.9553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109021  Sterimol/B1: 2.097  Sterimol/B2: 2.36702  Sterimol/B3: 3.89056
  Sterimol/B4: 8.42045  Sterimol/L: 12.948 
 
 Surface and Volume Properties
  Accessible surface: 452.758  Positive charged surface: 293.293  Negative charged surface: 159.465  Volume: 230.625
  Hydrophobic surface: 306.816  Hydrophilic surface: 145.942
 
 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


MMs00424746
ASINEX-ZINC04992628