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PUBCHEM-ZINC06596412

 MMsINC code: MMs03814467
Type: Neutral
Formula: C20H35N3O6
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)N1CCC(CC1)C(=O)N(CC(O)=O)C
InChI:   InChI=1/C20H35N3O6/c1-7-13(2)16(21-19(28)29-20(3,4)5)18(27)23-10-8-14(9-11-23)17(26)22(6)12-15(24)25/h13-14,16H,7-12H2,1-6H3,(H,21,28)(H,24,25)/t13-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=102.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.515 g/mol  logS: -2.50539  SlogP: 1.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905319  Sterimol/B1: 2.51647  Sterimol/B2: 3.76277  Sterimol/B3: 4.9537
  Sterimol/B4: 8.87596  Sterimol/L: 20.0642 
 
 Surface and Volume Properties
  Accessible surface: 691.973  Positive charged surface: 494.989  Negative charged surface: 196.984  Volume: 401
  Hydrophobic surface: 431.712  Hydrophilic surface: 260.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03814468
PUBCHEM-ZINC06596412