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COMGENEX-ZINC04720593

 MMsINC code: MMs01155675
Type: Neutral
Formula: C22H27N3O2
SMILES:   O1c2cc(ccc2OC1)-c1nc2n(C=CC=C2)c1NC(CC(C)(C)C)(C)C
InChI:   InChI=1/C22H27N3O2/c1-21(2,3)13-22(4,5)24-20-19(23-18-8-6-7-11-25(18)20)15-9-10-16-17(12-15)27-14-26-16/h6-12,24H,13-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=393.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -5.80278  SlogP: 5.403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119411  Sterimol/B1: 2.96016  Sterimol/B2: 3.87579  Sterimol/B3: 4.48662
  Sterimol/B4: 9.23516  Sterimol/L: 15.2794 
 
 Surface and Volume Properties
  Accessible surface: 582.575  Positive charged surface: 377.785  Negative charged surface: 204.789  Volume: 357.25
  Hydrophobic surface: 450.337  Hydrophilic surface: 132.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.