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IBS-ZINC05050105

 MMsINC code: MMs01918201
Type: Tautomer
Formula: C23H26N2O5
SMILES:   O(C)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C23H26N2O5/c1-24(2)11-12-25-20(15-7-5-9-17(13-15)29-3)19(22(27)23(25)28)21(26)16-8-6-10-18(14-16)30-4/h5-10,13-14,19-20H,11-12H2,1-4H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.75959  SlogP: 2.3124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868641  Sterimol/B1: 2.18537  Sterimol/B2: 4.69496  Sterimol/B3: 5.74422
  Sterimol/B4: 8.34007  Sterimol/L: 18.8125 
 
 Surface and Volume Properties
  Accessible surface: 680.866  Positive charged surface: 483.392  Negative charged surface: 197.474  Volume: 394.875
  Hydrophobic surface: 559.315  Hydrophilic surface: 121.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01918200
IBS-ZINC05050105