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ASINEX-ZINC00293045

 MMsINC code: MMs00111255
Type: Ionized
Formula: C12H20NO+
SMILES:   o1cccc1C[NH2+]C1CCCCC1C
InChI:   InChI=1/C12H19NO/c1-10-5-2-3-7-12(10)13-9-11-6-4-8-14-11/h4,6,8,10,12-13H,2-3,5,7,9H2,1H3/p+1/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.93391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -2.52547  SlogP: 2.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789605  Sterimol/B1: 2.35838  Sterimol/B2: 2.36179  Sterimol/B3: 4.16585
  Sterimol/B4: 5.66281  Sterimol/L: 13.887 
 
 Surface and Volume Properties
  Accessible surface: 436.522  Positive charged surface: 306.408  Negative charged surface: 130.114  Volume: 218.625
  Hydrophobic surface: 397.961  Hydrophilic surface: 38.561
 
 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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Parent related molecule:


MMs00111254
ASINEX-ZINC00293045