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IBS-ZINC01752838

 MMsINC code: MMs01772703
Type: Tautomer
Formula: C22H27N3O6
SMILES:   o1c(ccc1C)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1c(C)c([nH]c1C)C(OC)
=O
InChI:   InChI=1/C22H27N3O6/c1-11-7-8-14(31-11)18-16(20(27)21(28)25(18)10-9-24(4)5)19(26)15-12(2)17(22(29)30-6)23-13(15)3/h7-8,16,18,23H,9-10H2,1-6H3/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.473 g/mol  logS: -3.17552  SlogP: 1.92816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633575  Sterimol/B1: 2.11879  Sterimol/B2: 3.93221  Sterimol/B3: 4.54422
  Sterimol/B4: 9.96767  Sterimol/L: 19.8509 
 
 Surface and Volume Properties
  Accessible surface: 702.034  Positive charged surface: 504.062  Negative charged surface: 197.972  Volume: 401.125
  Hydrophobic surface: 545.691  Hydrophilic surface: 156.343
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01772699
IBS-ZINC01752838