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ENAMINE-ZINC03885048

 MMsINC code: MMs01526945
Type: Neutral
Formula: C24H23NO2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)/C(/CC2)=C/c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H23NO2/c1-24(2,3)17-11-8-15(9-12-17)14-16-10-13-19-21(23(26)27)18-6-4-5-7-20(18)25-22(16)19/h4-9,11-12,14H,10,13H2,1-3H3,(H,26,27)/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.453 g/mol  logS: -6.43798  SlogP: 5.71727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239609  Sterimol/B1: 2.40293  Sterimol/B2: 4.25387  Sterimol/B3: 4.8203
  Sterimol/B4: 5.95697  Sterimol/L: 18.7132 
 
 Surface and Volume Properties
  Accessible surface: 628.822  Positive charged surface: 367.237  Negative charged surface: 256.005  Volume: 359.625
  Hydrophobic surface: 471.26  Hydrophilic surface: 157.562
 
 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


MMs01526946
ENAMINE-ZINC03885048