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ASINEX-ZINC02734977

 MMsINC code: MMs00277062
Type: Ionized
Formula: C19H26NO4+
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH2+]CCc1ccc(OC)cc1
InChI:   InChI=1/C19H25NO4/c1-21-16-7-5-14(6-8-16)9-10-20-13-15-11-17(22-2)19(24-4)18(12-15)23-3/h5-8,11-12,20H,9-10,13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.42 g/mol  logS: -3.13188  SlogP: 2.29347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224352  Sterimol/B1: 2.57225  Sterimol/B2: 3.71356  Sterimol/B3: 5.38177
  Sterimol/B4: 6.36903  Sterimol/L: 20.8003 
 
 Surface and Volume Properties
  Accessible surface: 668.209  Positive charged surface: 551.112  Negative charged surface: 117.097  Volume: 342.875
  Hydrophobic surface: 607.73  Hydrophilic surface: 60.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00277061
ASINEX-ZINC02734977