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ANALYTICONDISCOVERY-ZINC04235978

 MMsINC code: MMs00031734
Type: Neutral
Formula: C22H23N3O6
SMILES:   O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CO)C2=O)cc1
InChI:   InChI=1/C22H23N3O6/c1-30-14-4-5-15(19(10-14)31-2)13-3-6-17-16(9-13)22(29)25-8-7-24(20(27)12-26)11-18(25)21(28)23-17/h3-6,9-10,18,26H,7-8,11-12H2,1-2H3,(H,23,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.441 g/mol  logS: -4.31597  SlogP: 0.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446277  Sterimol/B1: 1.979  Sterimol/B2: 3.44982  Sterimol/B3: 4.42311
  Sterimol/B4: 8.71524  Sterimol/L: 18.915 
 
 Surface and Volume Properties
  Accessible surface: 681.153  Positive charged surface: 491.757  Negative charged surface: 184.161  Volume: 383.25
  Hydrophobic surface: 487.921  Hydrophilic surface: 193.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.