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PUBCHEM-ZINC05396434

 MMsINC code: MMs03257421
Type: Neutral
Formula: C22H34N2O4
SMILES:   O=C1CC(CC(NC(CCCCNC=2CC(CC(=O)C=2)(C)C)C(O)=O)=C1)(C)C
InChI:   InChI=1/C22H34N2O4/c1-21(2)11-15(9-17(25)13-21)23-8-6-5-7-19(20(27)28)24-16-10-18(26)14-22(3,4)12-16/h9-10,19,23-24H,5-8,11-14H2,1-4H3,(H,27,28)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=101.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.524 g/mol  logS: -3.82079  SlogP: 3.3351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0459141  Sterimol/B1: 2.88838  Sterimol/B2: 4.8627  Sterimol/B3: 5.26965
  Sterimol/B4: 6.70006  Sterimol/L: 19.001 
 
 Surface and Volume Properties
  Accessible surface: 708.061  Positive charged surface: 473.241  Negative charged surface: 234.819  Volume: 396.375
  Hydrophobic surface: 438.709  Hydrophilic surface: 269.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03257422
PUBCHEM-ZINC05396434