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IBS-ZINC02264986

 MMsINC code: MMs01818654
Type: Neutral
Formula: C22H28N6O2
SMILES:   O(C(=O)c1cnc(nc1Nc1ccc(N(CC)CC)cc1)-n1nc(cc1C)C)CC
InChI:   InChI=1/C22H28N6O2/c1-6-27(7-2)18-11-9-17(10-12-18)24-20-19(21(29)30-8-3)14-23-22(25-20)28-16(5)13-15(4)26-28/h9-14H,6-8H2,1-5H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -4.89252  SlogP: 4.04564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488548  Sterimol/B1: 2.06708  Sterimol/B2: 5.61481  Sterimol/B3: 5.75929
  Sterimol/B4: 7.76273  Sterimol/L: 17.0757 
 
 Surface and Volume Properties
  Accessible surface: 731.25  Positive charged surface: 516.995  Negative charged surface: 214.255  Volume: 405.375
  Hydrophobic surface: 569.173  Hydrophilic surface: 162.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.