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ANALYTICONDISCOVERY-ZINC03840210

 MMsINC code: MMs00027081
Type: Neutral
Formula: C22H30N2O5
SMILES:   O(C1C=C(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N)c1cc2CCCc2cc1
InChI:   InChI=1/C22H30N2O5/c1-12(2)8-17(21(23)27)24-22(28)15-10-18(25)20(26)19(11-15)29-16-7-6-13-4-3-5-14(13)9-16/h6-7,9,11-12,17-20,25-26H,3-5,8,10H2,1-2H3,(H2,23,27)(H,24,28)/t17-,18-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -4.94792  SlogP: 0.99074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110142  Sterimol/B1: 2.43197  Sterimol/B2: 4.17513  Sterimol/B3: 6.81066
  Sterimol/B4: 7.44  Sterimol/L: 18.116 
 
 Surface and Volume Properties
  Accessible surface: 702.913  Positive charged surface: 477.153  Negative charged surface: 225.76  Volume: 393.25
  Hydrophobic surface: 442.583  Hydrophilic surface: 260.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.