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ASINEX-ZINC02738996

 MMsINC code: MMs00277238
Type: Ionized
Formula: C18H24NO3+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]CCc1ccccc1OC
InChI:   InChI=1/C18H23NO3/c1-20-16-9-8-15(18(12-16)22-3)13-19-11-10-14-6-4-5-7-17(14)21-2/h4-9,12,19H,10-11,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.394 g/mol  logS: -3.0815  SlogP: 2.28487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498072  Sterimol/B1: 3.40397  Sterimol/B2: 3.62811  Sterimol/B3: 3.87055
  Sterimol/B4: 5.204  Sterimol/L: 18.8513 
 
 Surface and Volume Properties
  Accessible surface: 602.534  Positive charged surface: 477.415  Negative charged surface: 125.119  Volume: 319
  Hydrophobic surface: 569.451  Hydrophilic surface: 33.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00277237
ASINEX-ZINC02738996