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ANALYTICONDISCOVERY-ZINC03838851

 MMsINC code: MMs00026232
Type: Neutral
Formula: C19H34N4O5
SMILES:   OC1C(NC(=O)C(NC)C(C)C)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C19H34N4O5/c1-9(2)6-13(17(20)26)23-18(27)11-7-12(16(25)14(24)8-11)22-19(28)15(21-5)10(3)4/h7,9-10,12-16,21,24-25H,6,8H2,1-5H3,(H2,20,26)(H,22,28)(H,23,27)/t12-,13-,14-,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=88.0867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.504 g/mol  logS: -2.41244  SlogP: -1.2167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141145  Sterimol/B1: 2.34198  Sterimol/B2: 3.98182  Sterimol/B3: 5.53507
  Sterimol/B4: 8.39967  Sterimol/L: 16.8903 
 
 Surface and Volume Properties
  Accessible surface: 687.999  Positive charged surface: 497.196  Negative charged surface: 190.803  Volume: 392.625
  Hydrophobic surface: 358.615  Hydrophilic surface: 329.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: no related molecules available.