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ASINEX-ZINC04119586

 MMsINC code: MMs00305142
Type: Neutral
Formula: C19H23NO
SMILES:   OC1C(C)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23NO/c1-13-17(15-9-5-3-6-10-15)20-18(14(2)19(13)21)16-11-7-4-8-12-16/h3-14,17-21H,1-2H3/t13-,14+,17-,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -3.64666  SlogP: 3.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248127  Sterimol/B1: 2.05597  Sterimol/B2: 3.50329  Sterimol/B3: 5.91658
  Sterimol/B4: 6.23367  Sterimol/L: 13.2469 
 
 Surface and Volume Properties
  Accessible surface: 508.5  Positive charged surface: 316.133  Negative charged surface: 192.367  Volume: 294
  Hydrophobic surface: 418.794  Hydrophilic surface: 89.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00305143
ASINEX-ZINC04119586