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CHEMDIV-ZINC00718457

 MMsINC code: MMs00858039
Type: Neutral
Formula: C22H19BrN4O4
SMILES:   Brc1cc(cc(OCC)c1O)C1c2c(OC(N)=C1C#N)[nH]nc2-c1ccc(OC)cc1
InChI:   InChI=1/C22H19BrN4O4/c1-3-30-16-9-12(8-15(23)20(16)28)17-14(10-24)21(25)31-22-18(17)19(26-27-22)11-4-6-13(29-2)7-5-11/h4-9,17,28H,3,25H2,1-2H3,(H,26,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=118.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.322 g/mol  logS: -6.58634  SlogP: 4.17028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223873  Sterimol/B1: 2.92654  Sterimol/B2: 4.51451  Sterimol/B3: 6.34874
  Sterimol/B4: 8.1719  Sterimol/L: 15.0553 
 
 Surface and Volume Properties
  Accessible surface: 660.033  Positive charged surface: 370.457  Negative charged surface: 289.576  Volume: 397.25
  Hydrophobic surface: 402.472  Hydrophilic surface: 257.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.