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CHEMDIV-ZINC06917820

 MMsINC code: MMs01062023
Type: Neutral
Formula: C24H26N2O2
SMILES:   O1c2c(C=C(c3[nH]c4c(n3)cccc4)C1=O)cc(cc2C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C24H26N2O2/c1-23(2,3)15-11-14-12-16(21-25-18-9-7-8-10-19(18)26-21)22(27)28-20(14)17(13-15)24(4,5)6/h7-13H,1-6H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -8.52572  SlogP: 5.6175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438585  Sterimol/B1: 2.27148  Sterimol/B2: 3.61684  Sterimol/B3: 3.85136
  Sterimol/B4: 9.49969  Sterimol/L: 17.3112 
 
 Surface and Volume Properties
  Accessible surface: 646.974  Positive charged surface: 399.613  Negative charged surface: 247.361  Volume: 379
  Hydrophobic surface: 475.226  Hydrophilic surface: 171.748
 
 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: no related molecules available.