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ENAMINE-ZINC04948848

 MMsINC code: MMs01569172
Type: Neutral
Formula: C26H27N3O2
SMILES:   Oc1ccc(cc1)C1C2=C(Nc3n(nc(c13)C)-c1cc(ccc1)C)CC(CC2=O)(C)C
InChI:   InChI=1/C26H27N3O2/c1-15-6-5-7-18(12-15)29-25-22(16(2)28-29)23(17-8-10-19(30)11-9-17)24-20(27-25)13-26(3,4)14-21(24)31/h5-12,23,27,30H,13-14H2,1-4H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=125.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.9554  SlogP: 5.39534  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161877  Sterimol/B1: 3.58605  Sterimol/B2: 5.86529  Sterimol/B3: 5.90094
  Sterimol/B4: 6.78592  Sterimol/L: 15.3245 
 
 Surface and Volume Properties
  Accessible surface: 676.455  Positive charged surface: 417.288  Negative charged surface: 259.168  Volume: 408.875
  Hydrophobic surface: 548.447  Hydrophilic surface: 128.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.