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ENAMINE-ZINC06586121

 MMsINC code: MMs01678272
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C(NCc1nc2c(n1CC(=O)Nc1cc(C)c(cc1)C)cccc2)c1ccccc1
InChI:   InChI=1/C25H24N4O2/c1-17-12-13-20(14-18(17)2)27-24(30)16-29-22-11-7-6-10-21(22)28-23(29)15-26-25(31)19-8-4-3-5-9-19/h3-14H,15-16H2,1-2H3,(H,26,31)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -6.38871  SlogP: 4.75464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166736  Sterimol/B1: 2.19324  Sterimol/B2: 2.88682  Sterimol/B3: 5.55027
  Sterimol/B4: 9.6258  Sterimol/L: 15.7756 
 
 Surface and Volume Properties
  Accessible surface: 701.989  Positive charged surface: 417.83  Negative charged surface: 284.159  Volume: 406.125
  Hydrophobic surface: 610.378  Hydrophilic surface: 91.611
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.