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ASINEX-ZINC01840093

 MMsINC code: MMs00259081
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C)c1cc(cc(OC)c1)CNCCc1ccccc1
InChI:   InChI=1/C17H21NO2/c1-19-16-10-15(11-17(12-16)20-2)13-18-9-8-14-6-4-3-5-7-14/h3-7,10-12,18H,8-9,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.05551  SlogP: 3.30247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277219  Sterimol/B1: 2.49431  Sterimol/B2: 2.65943  Sterimol/B3: 3.61373
  Sterimol/B4: 7.10159  Sterimol/L: 17.32 
 
 Surface and Volume Properties
  Accessible surface: 569.976  Positive charged surface: 413.208  Negative charged surface: 156.768  Volume: 285.75
  Hydrophobic surface: 527.593  Hydrophilic surface: 42.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00259082
ASINEX-ZINC01840093