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ANALYTICONDISCOVERY-ZINC03838496

 MMsINC code: MMs00025940
Type: Neutral
Formula: C19H33N3O6
SMILES:   OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C19H33N3O6/c1-9(2)6-13(20-5)18(26)21-12-7-11(8-14(23)16(12)24)17(25)22-15(10(3)4)19(27)28/h7,9-10,12-16,20,23-24H,6,8H2,1-5H3,(H,21,26)(H,22,25)(H,27,28)/t12-,13+,14-,15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=88.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.488 g/mol  logS: -2.12972  SlogP: -0.6174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105059  Sterimol/B1: 2.05299  Sterimol/B2: 3.95031  Sterimol/B3: 4.64414
  Sterimol/B4: 9.61617  Sterimol/L: 16.9135 
 
 Surface and Volume Properties
  Accessible surface: 703.206  Positive charged surface: 504.899  Negative charged surface: 198.306  Volume: 387.875
  Hydrophobic surface: 390.907  Hydrophilic surface: 312.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00025941
ANALYTICONDISCOVERY-ZINC03838496