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PUBCHEM-ZINC06020036

 MMsINC code: MMs03495180
Type: Neutral
Formula: C21H37N3O4
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)N(C(=O)NC1CCCCC1)C1CCCCC1)C
InChI:   InChI=1/C21H37N3O4/c1-15(22-20(27)28-21(2,3)4)18(25)24(17-13-9-6-10-14-17)19(26)23-16-11-7-5-8-12-16/h15-17H,5-14H2,1-4H3,(H,22,27)(H,23,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=78.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.544 g/mol  logS: -4.38616  SlogP: 4.1032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679352  Sterimol/B1: 2.52898  Sterimol/B2: 4.69637  Sterimol/B3: 5.76668
  Sterimol/B4: 6.28201  Sterimol/L: 19.2061 
 
 Surface and Volume Properties
  Accessible surface: 688.254  Positive charged surface: 500.939  Negative charged surface: 187.316  Volume: 400.625
  Hydrophobic surface: 528.459  Hydrophilic surface: 159.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.