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ANALYTICONDISCOVERY-ZINC05396059

 MMsINC code: MMs00035594
Type: Neutral
Formula: C23H33N5O6
SMILES:   O1CCN(CC1)C(=O)N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)c1ccc(N(C)C)c
c1
InChI:   InChI=1/C23H33N5O6/c1-16(22(31)33-4)24-20(29)19-15-27(21(30)17-5-7-18(8-6-17)25(2)3)9-10-28(19)23(32)26-11-13-34-14-12-26/h5-8,16,19H,9-15H2,1-4H3,(H,24,29)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=247.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.546 g/mol  logS: -2.50251  SlogP: 0.0089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621152  Sterimol/B1: 3.70512  Sterimol/B2: 4.15797  Sterimol/B3: 6.07795
  Sterimol/B4: 7.39755  Sterimol/L: 20.5906 
 
 Surface and Volume Properties
  Accessible surface: 771.777  Positive charged surface: 618.271  Negative charged surface: 153.506  Volume: 445.5
  Hydrophobic surface: 633.038  Hydrophilic surface: 138.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.