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ENAMINE-ZINC03416800

 MMsINC code: MMs01429397
Type: Neutral
Formula: C22H25N3O5
SMILES:   O1CCOc2c1cc(NC(=O)CN(CC(=O)Nc1ccc(cc1)C(=O)C)CC)cc2
InChI:   InChI=1/C22H25N3O5/c1-3-25(13-21(27)23-17-6-4-16(5-7-17)15(2)26)14-22(28)24-18-8-9-19-20(12-18)30-11-10-29-19/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.37037  SlogP: 2.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503162  Sterimol/B1: 2.30671  Sterimol/B2: 3.02493  Sterimol/B3: 4.73761
  Sterimol/B4: 9.70222  Sterimol/L: 21.1778 
 
 Surface and Volume Properties
  Accessible surface: 718.159  Positive charged surface: 484.512  Negative charged surface: 233.647  Volume: 387.875
  Hydrophobic surface: 559.738  Hydrophilic surface: 158.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01429398
ENAMINE-ZINC03416800