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IBS-ZINC04675836

 MMsINC code: MMs01888420
Type: Neutral
Formula: C22H26N6O2
SMILES:   O(C)c1ccc(Nc2nc(nc(n2)Nc2ccc(OC)cc2)NC2CCCC2)cc1
InChI:   InChI=1/C22H26N6O2/c1-29-18-11-7-16(8-12-18)24-21-26-20(23-15-5-3-4-6-15)27-22(28-21)25-17-9-13-19(30-2)14-10-17/h7-15H,3-6H2,1-2H3,(H3,23,24,25,26,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -6.3492  SlogP: 4.7305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486807  Sterimol/B1: 3.17032  Sterimol/B2: 3.9344  Sterimol/B3: 5.83365
  Sterimol/B4: 8.85687  Sterimol/L: 17.4433 
 
 Surface and Volume Properties
  Accessible surface: 729.924  Positive charged surface: 548.178  Negative charged surface: 181.746  Volume: 394.5
  Hydrophobic surface: 617.845  Hydrophilic surface: 112.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.