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CHEMDIV-ZINC06811727

 MMsINC code: MMs01039495
Type: Neutral
Formula: C23H24N2O3
SMILES:   OC(=O)CCc1n(CC(=O)Nc2ccc(cc2)C)c(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H24N2O3/c1-16-3-7-18(8-4-16)21-13-11-20(12-14-23(27)28)25(21)15-22(26)24-19-9-5-17(2)6-10-19/h3-11,13H,12,14-15H2,1-2H3,(H,24,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -5.12727  SlogP: 4.69421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118029  Sterimol/B1: 2.14942  Sterimol/B2: 2.88494  Sterimol/B3: 4.83317
  Sterimol/B4: 13.4182  Sterimol/L: 15.8867 
 
 Surface and Volume Properties
  Accessible surface: 680.999  Positive charged surface: 405.801  Negative charged surface: 275.198  Volume: 375.75
  Hydrophobic surface: 549.703  Hydrophilic surface: 131.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01039496
CHEMDIV-ZINC06811727