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ASINEX-ZINC02901267

 MMsINC code: MMs00280682
Type: Ionized
Formula: C19H26NO5+
SMILES:   O(C)c1c(OC)c(OC)ccc1C[NH2+]Cc1cc(OC)cc(OC)c1
InChI:   InChI=1/C19H25NO5/c1-21-15-8-13(9-16(10-15)22-2)11-20-12-14-6-7-17(23-3)19(25-5)18(14)24-4/h6-10,20H,11-12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.419 g/mol  logS: -3.12079  SlogP: 2.526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129225  Sterimol/B1: 3.43158  Sterimol/B2: 3.82857  Sterimol/B3: 5.39036
  Sterimol/B4: 5.47134  Sterimol/L: 17.4828 
 
 Surface and Volume Properties
  Accessible surface: 656.024  Positive charged surface: 559.722  Negative charged surface: 96.302  Volume: 350.25
  Hydrophobic surface: 604.477  Hydrophilic surface: 51.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00280681
ASINEX-ZINC02901267