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CHEMSTAR-ZINC02227337

 MMsINC code: MMs01080579
Type: Neutral
Formula: C24H20N2O2
SMILES:   OC1(c2c(N(Cc3ccc(cc3)C)C1=O)cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H20N2O2/c1-16-10-12-17(13-11-16)15-26-22-9-5-3-7-19(22)24(28,23(26)27)20-14-25-21-8-4-2-6-18(20)21/h2-14,25,28H,15H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.436 g/mol  logS: -5.70046  SlogP: 4.83692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159809  Sterimol/B1: 3.45956  Sterimol/B2: 4.03923  Sterimol/B3: 5.2356
  Sterimol/B4: 6.79946  Sterimol/L: 16.9364 
 
 Surface and Volume Properties
  Accessible surface: 615.918  Positive charged surface: 338.681  Negative charged surface: 274.752  Volume: 359.375
  Hydrophobic surface: 508.778  Hydrophilic surface: 107.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.