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ASINEX-ZINC02119200

 MMsINC code: MMs00263971
Type: Ionized
Formula: C13H22NO+
SMILES:   o1cccc1C[NH2+]C(CCC=C(C)C)C
InChI:   InChI=1/C13H21NO/c1-11(2)6-4-7-12(3)14-10-13-8-5-9-15-13/h5-6,8-9,12,14H,4,7,10H2,1-3H3/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=8.26134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -3.04739  SlogP: 2.7443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670715  Sterimol/B1: 2.15892  Sterimol/B2: 2.67085  Sterimol/B3: 4.01786
  Sterimol/B4: 7.83734  Sterimol/L: 15.2107 
 
 Surface and Volume Properties
  Accessible surface: 499.1  Positive charged surface: 333.134  Negative charged surface: 165.966  Volume: 241.875
  Hydrophobic surface: 442.272  Hydrophilic surface: 56.828
 
 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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Parent related molecule:


MMs00263970
ASINEX-ZINC02119200