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PUBCHEM-ZINC05759903

 MMsINC code: MMs03373531
Type: Neutral
Formula: C22H35N3O5
SMILES:   O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(=O)C(NCCO)Cc1ccccc1
InChI:   InChI=1/C22H35N3O5/c1-15(2)13-18(24-21(29)30-22(3,4)5)20(28)25-19(27)17(23-11-12-26)14-16-9-7-6-8-10-16/h6-10,15,17-18,23,26H,11-14H2,1-5H3,(H,24,29)(H,25,27,28)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.538 g/mol  logS: -4.33463  SlogP: 1.76177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663929  Sterimol/B1: 1.969  Sterimol/B2: 3.26092  Sterimol/B3: 5.58335
  Sterimol/B4: 9.89556  Sterimol/L: 19.8088 
 
 Surface and Volume Properties
  Accessible surface: 741.603  Positive charged surface: 515.748  Negative charged surface: 225.855  Volume: 421.875
  Hydrophobic surface: 528.159  Hydrophilic surface: 213.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.