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IBS-ZINC02119393

 MMsINC code: MMs01789791
Type: Neutral
Formula: C24H21NO2
SMILES:   O1c2c(cccc2)/C(=N\c2ccc(cc2C)C)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C24H21NO2/c1-16-8-13-21(17(2)14-16)25-22-15-24(18-9-11-19(26-3)12-10-18)27-23-7-5-4-6-20(22)23/h4-15H,1-3H3/b25-22-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.437 g/mol  logS: -7.15189  SlogP: 5.86634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539137  Sterimol/B1: 2.91039  Sterimol/B2: 4.20237  Sterimol/B3: 5.44161
  Sterimol/B4: 6.80753  Sterimol/L: 19.1197 
 
 Surface and Volume Properties
  Accessible surface: 627.606  Positive charged surface: 395.775  Negative charged surface: 231.83  Volume: 358
  Hydrophobic surface: 609.313  Hydrophilic surface: 18.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.