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ENAMINE-ZINC02639164

 MMsINC code: MMs01267905
Type: Ionized
Formula: C16H20NO+
SMILES:   OC(C[NH2+]C(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H19NO/c1-13(14-8-4-2-5-9-14)17-12-16(18)15-10-6-3-7-11-15/h2-11,13,16-18H,12H2,1H3/p+1/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -2.99356  SlogP: 2.2356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805681  Sterimol/B1: 1.969  Sterimol/B2: 2.86278  Sterimol/B3: 4.54224
  Sterimol/B4: 5.97372  Sterimol/L: 16.5059 
 
 Surface and Volume Properties
  Accessible surface: 512.631  Positive charged surface: 321.923  Negative charged surface: 190.707  Volume: 266.75
  Hydrophobic surface: 444.145  Hydrophilic surface: 68.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01267904
ENAMINE-ZINC02639164