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ASINEX-ZINC01369378

 MMsINC code: MMs00250110
Type: Neutral
Formula: C20H24N2O2
SMILES:   o1cccc1CN1C2CC(NC(=O)c3ccc(cc3)C)CC1CC2
InChI:   InChI=1/C20H24N2O2/c1-14-4-6-15(7-5-14)20(23)21-16-11-17-8-9-18(12-16)22(17)13-19-3-2-10-24-19/h2-7,10,16-18H,8-9,11-13H2,1H3,(H,21,23)/t16-,17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -4.52705  SlogP: 3.77982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791554  Sterimol/B1: 3.53232  Sterimol/B2: 4.00306  Sterimol/B3: 4.1502
  Sterimol/B4: 5.88077  Sterimol/L: 17.6224 
 
 Surface and Volume Properties
  Accessible surface: 601.087  Positive charged surface: 368.23  Negative charged surface: 232.857  Volume: 327.375
  Hydrophobic surface: 554.662  Hydrophilic surface: 46.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00250111
ASINEX-ZINC01369378