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ASINEX-ZINC04993042

 MMsINC code: MMs00425244
Type: Neutral
Formula: C10H16N+
SMILES:   [NH2+]1C2CC(=CC1CC=CC2)C
InChI:   InChI=1/C10H15N/c1-8-6-9-4-2-3-5-10(7-8)11-9/h2-3,6,9-11H,4-5,7H2,1H3/p+1/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.245 g/mol  logS: -0.61857  SlogP: 0.987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.438406  Sterimol/B1: 3.37903  Sterimol/B2: 3.72357  Sterimol/B3: 4.32359
  Sterimol/B4: 4.35892  Sterimol/L: 9.31495 
 
 Surface and Volume Properties
  Accessible surface: 349.025  Positive charged surface: 278.242  Negative charged surface: 70.7834  Volume: 171.875
  Hydrophobic surface: 282.801  Hydrophilic surface: 66.224
 
 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


MMs00425245
ASINEX-ZINC04993042