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AURORAFEINCHEMIE-ZINC04072667

 MMsINC code: MMs00466098
Type: Neutral
Formula: C17H21NO2
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)CCNC
InChI:   InChI=1/C17H21NO2/c1-18-11-10-14-8-9-16(19-2)17(12-14)20-13-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2908 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: 0.0800671  Sterimol/B1: 2.1735  Sterimol/B2: 2.89671  Sterimol/B3: 4.48526
  Sterimol/B4: 9.25971  Sterimol/L: 16.1469 
 
 Surface and Volume Properties
  Accessible surface: 574.41  Positive charged surface: 418.098  Negative charged surface: 156.312  Volume: 284.375
  Hydrophobic surface: 531.141  Hydrophilic surface: 43.269
 
 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


MMs00466099
AURORAFEINCHEMIE-ZINC04072667