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ANALYTICONDISCOVERY-ZINC03838769

 MMsINC code: MMs00026168
Type: Neutral
Formula: C17H28N4O5
SMILES:   OC1C(NC(=O)NC2CCCCC2)C=C(CC1O)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C17H28N4O5/c1-9(15(18)24)19-16(25)10-7-12(14(23)13(22)8-10)21-17(26)20-11-5-3-2-4-6-11/h7,9,11-14,22-23H,2-6,8H2,1H3,(H2,18,24)(H,19,25)(H2,20,21,26)/t9-,12-,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=23.7225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.434 g/mol  logS: -1.9949  SlogP: -0.9712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050157  Sterimol/B1: 2.33395  Sterimol/B2: 2.78197  Sterimol/B3: 4.09499
  Sterimol/B4: 8.82953  Sterimol/L: 19.2023 
 
 Surface and Volume Properties
  Accessible surface: 653.462  Positive charged surface: 472.685  Negative charged surface: 180.777  Volume: 343.125
  Hydrophobic surface: 353.866  Hydrophilic surface: 299.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.