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ANALYTICONDISCOVERY-ZINC03839691

 MMsINC code: MMs00026727
Type: Neutral
Formula: C17H30N4O5
SMILES:   OC1C(NC(=O)C(NC)C)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C17H30N4O5/c1-8(2)5-12(15(18)24)21-17(26)10-6-11(14(23)13(22)7-10)20-16(25)9(3)19-4/h6,8-9,11-14,19,22-23H,5,7H2,1-4H3,(H2,18,24)(H,20,25)(H,21,26)/t9-,11+,12+,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=77.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.45 g/mol  logS: -2.0089  SlogP: -1.8528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139785  Sterimol/B1: 2.12911  Sterimol/B2: 4.05142  Sterimol/B3: 5.3825
  Sterimol/B4: 8.07331  Sterimol/L: 16.382 
 
 Surface and Volume Properties
  Accessible surface: 662.948  Positive charged surface: 474.777  Negative charged surface: 188.171  Volume: 356.875
  Hydrophobic surface: 336.994  Hydrophilic surface: 325.954
 
 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.