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PUBCHEM-ZINC03874343

 MMsINC code: MMs03082298
Type: Neutral
Formula: C20H37N3O4
SMILES:   O=C(NC(CC(C)C)C(=O)NC(CCCC)C=O)C(NC(=O)C)CC(C)C
InChI:   InChI=1/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=96.6524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.533 g/mol  logS: -4.82642  SlogP: 1.942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134452  Sterimol/B1: 3.00871  Sterimol/B2: 3.97466  Sterimol/B3: 5.87748
  Sterimol/B4: 6.75217  Sterimol/L: 17.1385 
 
 Surface and Volume Properties
  Accessible surface: 697.549  Positive charged surface: 484.179  Negative charged surface: 213.369  Volume: 401.625
  Hydrophobic surface: 465.24  Hydrophilic surface: 232.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.