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IFLAB-ZINC05259151

 MMsINC code: MMs02088098
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1c(cccc1OC)C(=O)Nc1cc(ccc1)-c1nnc(N2CCCCC2)cc1
InChI:   InChI=1/C24H26N4O3/c1-30-21-11-7-10-19(23(21)31-2)24(29)25-18-9-6-8-17(16-18)20-12-13-22(27-26-20)28-14-4-3-5-15-28/h6-13,16H,3-5,14-15H2,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=179.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.57831  SlogP: 4.4034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396349  Sterimol/B1: 2.49451  Sterimol/B2: 3.32989  Sterimol/B3: 4.50836
  Sterimol/B4: 10.8268  Sterimol/L: 19.338 
 
 Surface and Volume Properties
  Accessible surface: 718.878  Positive charged surface: 504.409  Negative charged surface: 209.334  Volume: 407.625
  Hydrophobic surface: 632.52  Hydrophilic surface: 86.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.