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SIAL-ZINC04544589

 MMsINC code: MMs03921840
Type: Neutral
Formula: C22H33N3O5
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C(NC=O)CCCC)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C22H33N3O5/c1-4-5-11-17(23-14-26)20(27)24-18(12-15(2)3)21(28)25-19(22(29)30)13-16-9-7-6-8-10-16/h6-10,14-15,17-19H,4-5,11-13H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t17-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.522 g/mol  logS: -4.94858  SlogP: 1.63417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189628  Sterimol/B1: 2.32749  Sterimol/B2: 4.79597  Sterimol/B3: 7.02216
  Sterimol/B4: 8.10137  Sterimol/L: 16.6619 
 
 Surface and Volume Properties
  Accessible surface: 713.231  Positive charged surface: 483.741  Negative charged surface: 229.49  Volume: 416.125
  Hydrophobic surface: 460.475  Hydrophilic surface: 252.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs03921841
SIAL-ZINC04544589