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IFLAB-ZINC05259277

 MMsINC code: MMs02088174
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(C)c1cc(ccc1OC)CC(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C24H26N4O3/c1-30-21-11-5-17(15-22(21)31-2)16-24(29)25-19-8-6-18(7-9-19)20-10-12-23(27-26-20)28-13-3-4-14-28/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.43801  SlogP: 3.94217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416171  Sterimol/B1: 2.07451  Sterimol/B2: 4.30927  Sterimol/B3: 4.90413
  Sterimol/B4: 8.10021  Sterimol/L: 22.1723 
 
 Surface and Volume Properties
  Accessible surface: 741.798  Positive charged surface: 532.367  Negative charged surface: 203.974  Volume: 406.625
  Hydrophobic surface: 628.977  Hydrophilic surface: 112.821
 
 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.