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IBS-ZINC04816038

 MMsINC code: MMs01898151
Type: Tautomer
Formula: C19H25NO2
SMILES:   OC=1CCCC(=O)C=1/C(=N/CCc1ccccc1)/CCCC
InChI:   InChI=1/C19H25NO2/c1-2-3-10-16(19-17(21)11-7-12-18(19)22)20-14-13-15-8-5-4-6-9-15/h4-6,8-9,21H,2-3,7,10-14H2,1H3/b20-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -3.72089  SlogP: 4.42537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0667214  Sterimol/B1: 2.24989  Sterimol/B2: 2.46642  Sterimol/B3: 4.28454
  Sterimol/B4: 9.39044  Sterimol/L: 16.4075 
 
 Surface and Volume Properties
  Accessible surface: 580.809  Positive charged surface: 396.168  Negative charged surface: 184.641  Volume: 317.75
  Hydrophobic surface: 495.471  Hydrophilic surface: 85.338
 
 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:


MMs01898149
IBS-ZINC04816038