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ASINEX-ZINC00172178

 MMsINC code: MMs00084051
Type: Ionized
Formula: C19H26NO4+
SMILES:   O(CC)c1cc(ccc1OC)C[NH2+]Cc1cc(OC)cc(OC)c1
InChI:   InChI=1/C19H25NO4/c1-5-24-19-10-14(6-7-18(19)23-4)12-20-13-15-8-16(21-2)11-17(9-15)22-3/h6-11,20H,5,12-13H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.42 g/mol  logS: -3.39762  SlogP: 2.9075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996924  Sterimol/B1: 2.48444  Sterimol/B2: 3.43061  Sterimol/B3: 4.9104
  Sterimol/B4: 8.31928  Sterimol/L: 16.9781 
 
 Surface and Volume Properties
  Accessible surface: 673.461  Positive charged surface: 547.664  Negative charged surface: 125.797  Volume: 344.375
  Hydrophobic surface: 592.905  Hydrophilic surface: 80.556
 
 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:


MMs00084050
ASINEX-ZINC00172178