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CHEMDIV-ZINC05151975

 MMsINC code: MMs00993130
Type: Neutral
Formula: C22H28N4O
SMILES:   O=C(NC(C)C)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C
InChI:   InChI=1/C22H28N4O/c1-13(2)23-20(27)12-11-19-15(4)21-17(6)25-26(22(21)24-16(19)5)18-9-7-14(3)8-10-18/h7-10,13H,11-12H2,1-6H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -5.68295  SlogP: 4.11135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463297  Sterimol/B1: 2.50565  Sterimol/B2: 3.31579  Sterimol/B3: 3.94284
  Sterimol/B4: 8.44977  Sterimol/L: 20.0642 
 
 Surface and Volume Properties
  Accessible surface: 691.714  Positive charged surface: 434.143  Negative charged surface: 251.319  Volume: 381.75
  Hydrophobic surface: 593.197  Hydrophilic surface: 98.517
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.