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ENAMINE-ZINC02657091

 MMsINC code: MMs01279718
Type: Neutral
Formula: C25H24N4O6
SMILES:   o1c(ccc1COc1ccc(cc1OCC)\C=N\NC(=O)Cn1c2c(nc1)cccc2)C(OC)=O
InChI:   InChI=1/C25H24N4O6/c1-3-33-23-12-17(8-10-21(23)34-15-18-9-11-22(35-18)25(31)32-2)13-27-28-24(30)14-29-16-26-19-6-4-5-7-20(19)29/h4-13,16H,3,14-15H2,1-2H3,(H,28,30)/b27-13+

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Potential Energy
Epot(MMFF94)=127.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.489 g/mol  logS: -6.36039  SlogP: 4.0767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484903  Sterimol/B1: 2.54008  Sterimol/B2: 4.10913  Sterimol/B3: 5.29172
  Sterimol/B4: 10.0036  Sterimol/L: 23.5619 
 
 Surface and Volume Properties
  Accessible surface: 847.539  Positive charged surface: 562.427  Negative charged surface: 285.113  Volume: 443.875
  Hydrophobic surface: 649.891  Hydrophilic surface: 197.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.