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ENAMINE-ZINC03885008

 MMsINC code: MMs01526886
Type: Neutral
Formula: C22H19NO2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)/C(/CCC2)=C/c1ccc(cc1)C
InChI:   InChI=1/C22H19NO2/c1-14-9-11-15(12-10-14)13-16-5-4-7-18-20(22(24)25)17-6-2-3-8-19(17)23-21(16)18/h2-3,6,8-13H,4-5,7H2,1H3,(H,24,25)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -5.40754  SlogP: 5.11829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035084  Sterimol/B1: 2.89442  Sterimol/B2: 3.38466  Sterimol/B3: 5.21707
  Sterimol/B4: 5.35892  Sterimol/L: 17.0136 
 
 Surface and Volume Properties
  Accessible surface: 592.207  Positive charged surface: 340.054  Negative charged surface: 246.654  Volume: 326.375
  Hydrophobic surface: 491.279  Hydrophilic surface: 100.928
 
 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


MMs01526887
ENAMINE-ZINC03885008