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IBS-ZINC04638207

 MMsINC code: MMs01887587
Type: Tautomer
Formula: C19H25NO2
SMILES:   O=C/1CC(C\C(=N/Cc2ccccc2)\C\1=C(\O)/CCC)(C)C
InChI:   InChI=1/C19H25NO2/c1-4-8-16(21)18-15(11-19(2,3)12-17(18)22)20-13-14-9-6-5-7-10-14/h5-7,9-10,21H,4,8,11-13H2,1-3H3/b18-16+,20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -4.17464  SlogP: 4.8953  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142802  Sterimol/B1: 2.35095  Sterimol/B2: 3.68768  Sterimol/B3: 4.10508
  Sterimol/B4: 9.42951  Sterimol/L: 14.0505 
 
 Surface and Volume Properties
  Accessible surface: 563.471  Positive charged surface: 350.312  Negative charged surface: 213.158  Volume: 315.125
  Hydrophobic surface: 447.937  Hydrophilic surface: 115.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01887585
IBS-ZINC04638207