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CHEMBRIDGE-ZINC02741854

 MMsINC code: MMs00714679
Type: Neutral
Formula: C21H21NO2
SMILES:   O=C1CC(CC(=O)C1\C=N\CCc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H21NO2/c23-20-13-18(17-9-5-2-6-10-17)14-21(24)19(20)15-22-12-11-16-7-3-1-4-8-16/h1-10,15,18-19H,11-14H2/b22-15+/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -3.58302  SlogP: 3.63187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449399  Sterimol/B1: 3.26536  Sterimol/B2: 3.36711  Sterimol/B3: 4.3226
  Sterimol/B4: 6.87478  Sterimol/L: 18.3012 
 
 Surface and Volume Properties
  Accessible surface: 610.878  Positive charged surface: 342.226  Negative charged surface: 268.652  Volume: 326.5
  Hydrophobic surface: 515.414  Hydrophilic surface: 95.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00714680
CHEMBRIDGE-ZINC02741854