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CHEMBRIDGE-ZINC00978471

 MMsINC code: MMs00649346
Type: Tautomer
Formula: C23H24N2O2
SMILES:   O(C(=O)Cn1c/2c(CCC\C\2=N/Cc2ccccc2)c2cc(ccc12)C)C
InChI:   InChI=1/C23H24N2O2/c1-16-11-12-21-19(13-16)18-9-6-10-20(23(18)25(21)15-22(26)27-2)24-14-17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10,14-15H2,1-2H3/b24-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9294.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -5.03894  SlogP: 4.98109  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156725  Sterimol/B1: 2.55814  Sterimol/B2: 3.69784  Sterimol/B3: 5.86162
  Sterimol/B4: 9.10272  Sterimol/L: 16.7144 
 
 Surface and Volume Properties
  Accessible surface: 636.947  Positive charged surface: 420.858  Negative charged surface: 210.698  Volume: 364.625
  Hydrophobic surface: 591.589  Hydrophilic surface: 45.358
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00649345
CHEMBRIDGE-ZINC00978471