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PUBCHEM-ZINC06795496

 MMsINC code: MMs03862954
Type: Neutral
Formula: C22H36N2O5
SMILES:   O(C(=O)CCCC=C)CC(NC(=O)C(CC=C)CC(=O)NC1(CCCC1)CO)C
InChI:   InChI=1/C22H36N2O5/c1-4-6-7-11-20(27)29-15-17(3)23-21(28)18(10-5-2)14-19(26)24-22(16-25)12-8-9-13-22/h4-5,17-18,25H,1-2,6-16H2,3H3,(H,23,28)(H,24,26)/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=58.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.539 g/mol  logS: -3.47008  SlogP: 2.3943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0734465  Sterimol/B1: 2.14692  Sterimol/B2: 3.59992  Sterimol/B3: 5.52758
  Sterimol/B4: 9.97373  Sterimol/L: 19.9561 
 
 Surface and Volume Properties
  Accessible surface: 783.293  Positive charged surface: 556.037  Negative charged surface: 227.256  Volume: 421.625
  Hydrophobic surface: 541.572  Hydrophilic surface: 241.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.