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ENAMINE-ZINC03300280

 MMsINC code: MMs01358171
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccccc1)c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C25H27N5O/c1-17-15-18(2)29(27-17)21-13-11-19(12-14-21)24(31)26-23-16-22(25(3,4)5)28-30(23)20-9-7-6-8-10-20/h6-16H,1-5H3,(H,26,31)

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Potential Energy
Epot(MMFF94)=150.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -5.51943  SlogP: 5.22464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342416  Sterimol/B1: 2.74452  Sterimol/B2: 4.71719  Sterimol/B3: 6.35146
  Sterimol/B4: 6.47774  Sterimol/L: 20.1207 
 
 Surface and Volume Properties
  Accessible surface: 738.01  Positive charged surface: 422.619  Negative charged surface: 315.392  Volume: 417.375
  Hydrophobic surface: 634.795  Hydrophilic surface: 103.215
 
 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.