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PUBCHEM-ZINC05464877

 MMsINC code: MMs03277321
Type: Neutral
Formula: C22H42N4O2
SMILES:   O=C(N1C(CC(N)CC1(C)C)(C)C)CCC(=O)NC1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C22H42N4O2/c1-19(2)13-16(14-20(3,4)25-19)24-17(27)9-10-18(28)26-21(5,6)11-15(23)12-22(26,7)8/h15-16,25H,9-14,23H2,1-8H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=179.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.604 g/mol  logS: -2.77427  SlogP: 2.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063183  Sterimol/B1: 2.09242  Sterimol/B2: 3.84077  Sterimol/B3: 5.14292
  Sterimol/B4: 6.12605  Sterimol/L: 19.0825 
 
 Surface and Volume Properties
  Accessible surface: 688.393  Positive charged surface: 508.205  Negative charged surface: 180.188  Volume: 413.75
  Hydrophobic surface: 441.098  Hydrophilic surface: 247.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03277322
PUBCHEM-ZINC05464877