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ENAMINE-ZINC02616435

 MMsINC code: MMs01252697
Type: Neutral
Formula: C23H23BrN4O3
SMILES:   Brc1ccccc1-c1oc(nn1)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H23BrN4O3/c1-22(2,3)14-9-11-15(12-10-14)23(4)20(29)28(21(30)25-23)13-18-26-27-19(31-18)16-7-5-6-8-17(16)24/h5-12H,13H2,1-4H3,(H,25,30)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=93.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.366 g/mol  logS: -8.80632  SlogP: 5.3417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572096  Sterimol/B1: 2.26024  Sterimol/B2: 5.0882  Sterimol/B3: 5.37219
  Sterimol/B4: 6.24149  Sterimol/L: 20.1915 
 
 Surface and Volume Properties
  Accessible surface: 703.306  Positive charged surface: 377.351  Negative charged surface: 325.956  Volume: 413.75
  Hydrophobic surface: 505.302  Hydrophilic surface: 198.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.