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PUBCHEM-ZINC04589880

 MMsINC code: MMs03138428
Type: Neutral
Formula: C21H27N3O4
SMILES:   O(CC)c1cc(ccc1OCCCOc1ccc(cc1)CC)\C=N\NC(=O)N
InChI:   InChI=1/C21H27N3O4/c1-3-16-6-9-18(10-7-16)27-12-5-13-28-19-11-8-17(14-20(19)26-4-2)15-23-24-21(22)25/h6-11,14-15H,3-5,12-13H2,1-2H3,(H3,22,24,25)/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -5.18106  SlogP: 3.49777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100128  Sterimol/B1: 2.0163  Sterimol/B2: 3.5893  Sterimol/B3: 5.74738
  Sterimol/B4: 8.83537  Sterimol/L: 21.9236 
 
 Surface and Volume Properties
  Accessible surface: 746.314  Positive charged surface: 515.176  Negative charged surface: 231.138  Volume: 384.25
  Hydrophobic surface: 521.967  Hydrophilic surface: 224.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.