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CHEMBRIDGE-ZINC02998850

 MMsINC code: MMs00748917
Type: Neutral
Formula: C23H20N2O3
SMILES:   o1c2c(nc1-c1cc(C(=O)N\C=C\c3occc3)c(cc1)C)cc(cc2)CC
InChI:   InChI=1/C23H20N2O3/c1-3-16-7-9-21-20(13-16)25-23(28-21)17-8-6-15(2)19(14-17)22(26)24-11-10-18-5-4-12-27-18/h4-14H,3H2,1-2H3,(H,24,26)/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -8.10178  SlogP: 5.35929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00902077  Sterimol/B1: 2.02295  Sterimol/B2: 3.43863  Sterimol/B3: 4.51548
  Sterimol/B4: 8.33224  Sterimol/L: 21.246 
 
 Surface and Volume Properties
  Accessible surface: 682.179  Positive charged surface: 385.03  Negative charged surface: 297.15  Volume: 362.75
  Hydrophobic surface: 579.919  Hydrophilic surface: 102.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.