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ANALYTICONDISCOVERY-ZINC03838447

 MMsINC code: MMs00025910
Type: Neutral
Formula: C18H32N4O6
SMILES:   O(CC(=O)N1CCC(NC(=O)COC)CC1C(=O)NC(CC(C)C)C(=O)N)C
InChI:   InChI=1/C18H32N4O6/c1-11(2)7-13(17(19)25)21-18(26)14-8-12(20-15(23)9-27-3)5-6-22(14)16(24)10-28-4/h11-14H,5-10H2,1-4H3,(H2,19,25)(H,20,23)(H,21,26)/t12-,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=142.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.476 g/mol  logS: -2.6779  SlogP: -1.2288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114842  Sterimol/B1: 2.75576  Sterimol/B2: 3.62367  Sterimol/B3: 5.24695
  Sterimol/B4: 11.1654  Sterimol/L: 16.372 
 
 Surface and Volume Properties
  Accessible surface: 704.895  Positive charged surface: 562.804  Negative charged surface: 142.091  Volume: 383.125
  Hydrophobic surface: 489.09  Hydrophilic surface: 215.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.