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ASINEX-ZINC02041915

 MMsINC code: MMs00261079
Type: Ionized
Formula: C16H20NO2+
SMILES:   O(C)c1ccc(cc1)C([NH3+])Cc1ccc(OC)cc1
InChI:   InChI=1/C16H19NO2/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10,16H,11,17H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.341 g/mol  logS: -2.95554  SlogP: 2.32497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401813  Sterimol/B1: 3.08076  Sterimol/B2: 3.27453  Sterimol/B3: 3.71333
  Sterimol/B4: 4.52191  Sterimol/L: 18.7076 
 
 Surface and Volume Properties
  Accessible surface: 530.143  Positive charged surface: 396.312  Negative charged surface: 133.831  Volume: 275
  Hydrophobic surface: 460.084  Hydrophilic surface: 70.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00261078
ASINEX-ZINC02041915