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ASINEX-ZINC04488506

 MMsINC code: MMs00342208
Type: Ionized
Formula: C20H26NO3+
SMILES:   O1CCCC1C[NH2+]Cc1cccc(OC)c1OCc1ccccc1
InChI:   InChI=1/C20H25NO3/c1-22-19-11-5-9-17(13-21-14-18-10-6-12-23-18)20(19)24-15-16-7-3-2-4-8-16/h2-5,7-9,11,18,21H,6,10,12-15H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.432 g/mol  logS: -3.66467  SlogP: 3.0494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211  Sterimol/B1: 2.34358  Sterimol/B2: 4.23434  Sterimol/B3: 5.27229
  Sterimol/B4: 6.84672  Sterimol/L: 14.3341 
 
 Surface and Volume Properties
  Accessible surface: 573.811  Positive charged surface: 436.889  Negative charged surface: 136.921  Volume: 342.375
  Hydrophobic surface: 533.713  Hydrophilic surface: 40.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00342207
ASINEX-ZINC04488506