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ENAMINE-ZINC02196287

 MMsINC code: MMs01248449
Type: Neutral
Formula: C22H21NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C22H21NO2/c24-22(25)19-14-21(23-20-9-5-4-8-18(19)20)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h4-5,8-15H,1-3,6-7H2,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.415 g/mol  logS: -7.28598  SlogP: 5.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312778  Sterimol/B1: 3.62352  Sterimol/B2: 3.62885  Sterimol/B3: 3.75905
  Sterimol/B4: 6.94384  Sterimol/L: 18.3908 
 
 Surface and Volume Properties
  Accessible surface: 588.667  Positive charged surface: 362.677  Negative charged surface: 214.919  Volume: 329.875
  Hydrophobic surface: 481.738  Hydrophilic surface: 106.929
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01248450
ENAMINE-ZINC02196287