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PUBCHEM-ZINC02950744

 MMsINC code: MMs02965436
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(C)c1cc(C)c(NC(=O)\C(=N/CCCC)\c2ccccc2NC(=O)C)cc1
InChI:   InChI=1/C22H27N3O3/c1-5-6-13-23-21(18-9-7-8-10-20(18)24-16(3)26)22(27)25-19-12-11-17(28-4)14-15(19)2/h7-12,14H,5-6,13H2,1-4H3,(H,24,26)(H,25,27)/b23-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -5.24549  SlogP: 4.18992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854769  Sterimol/B1: 2.35609  Sterimol/B2: 4.02474  Sterimol/B3: 4.23974
  Sterimol/B4: 11.7238  Sterimol/L: 18.0623 
 
 Surface and Volume Properties
  Accessible surface: 666.531  Positive charged surface: 437.296  Negative charged surface: 229.235  Volume: 383.5
  Hydrophobic surface: 567.707  Hydrophilic surface: 98.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.