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ASINEX-ZINC00909938

 MMsINC code: MMs00216300
Type: Neutral
Formula: C21H23N3O6
SMILES:   O(C)c1ccc(OC)cc1NC(=O)C=1C(NC(=O)NC=1C)c1cc(OC)c(O)cc1
InChI:   InChI=1/C21H23N3O6/c1-11-18(20(26)23-14-10-13(28-2)6-8-16(14)29-3)19(24-21(27)22-11)12-5-7-15(25)17(9-12)30-4/h5-10,19,25H,1-4H3,(H,23,26)(H2,22,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.43 g/mol  logS: -3.89501  SlogP: 2.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304483  Sterimol/B1: 2.31263  Sterimol/B2: 3.16902  Sterimol/B3: 6.29417
  Sterimol/B4: 10.2715  Sterimol/L: 15.1237 
 
 Surface and Volume Properties
  Accessible surface: 654.787  Positive charged surface: 472.513  Negative charged surface: 182.274  Volume: 375.875
  Hydrophobic surface: 467.679  Hydrophilic surface: 187.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.