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ANALYTICONDISCOVERY-ZINC05415148

 MMsINC code: MMs00037174
Type: Neutral
Formula: C18H33N3O3
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)NCCNC(=O)C)C(C)(C)C
InChI:   InChI=1/C18H33N3O3/c1-6-14-12-21(17(24)18(3,4)5)10-7-15(14)11-16(23)20-9-8-19-13(2)22/h14-15H,6-12H2,1-5H3,(H,19,22)(H,20,23)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=94.5517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.48 g/mol  logS: -1.84991  SlogP: 1.5496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052654  Sterimol/B1: 2.39708  Sterimol/B2: 2.87577  Sterimol/B3: 4.87796
  Sterimol/B4: 8.34329  Sterimol/L: 19.5891 
 
 Surface and Volume Properties
  Accessible surface: 628.749  Positive charged surface: 456.766  Negative charged surface: 171.983  Volume: 349.125
  Hydrophobic surface: 443.454  Hydrophilic surface: 185.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.