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PUBCHEM-ZINC01053133

 MMsINC code: MMs02761637
Type: Neutral
Formula: C19H28N6O2
SMILES:   O(C)c1cc(OC)ccc1Nc1nc(nc(n1)NC(C)(C)C)N1CCCC1
InChI:   InChI=1/C19H28N6O2/c1-19(2,3)24-17-21-16(22-18(23-17)25-10-6-7-11-25)20-14-9-8-13(26-4)12-15(14)27-5/h8-9,12H,6-7,10-11H2,1-5H3,(H2,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.473 g/mol  logS: -5.23438  SlogP: 3.443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647373  Sterimol/B1: 2.51195  Sterimol/B2: 4.50575  Sterimol/B3: 4.79541
  Sterimol/B4: 9.42663  Sterimol/L: 16.9655 
 
 Surface and Volume Properties
  Accessible surface: 636.173  Positive charged surface: 515.574  Negative charged surface: 120.599  Volume: 365
  Hydrophobic surface: 479.197  Hydrophilic surface: 156.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.