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ENAMINE-ZINC02636941

MMsINC code: MMs01266272

Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)N(Cc1ccccc1)C(C)C
InChI:   InChI=1/C22H23N3O4/c1-16(2)25(14-17-6-4-3-5-7-17)21(27)15-29-22(28)18-8-10-19(11-9-18)24-20(26)12-13-23/h3-11,16H,12,14-15H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.71689  SlogP: 3.39918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322774  Sterimol/B1: 2.15436  Sterimol/B2: 3.78237  Sterimol/B3: 5.08119
  Sterimol/B4: 7.32007  Sterimol/L: 21.381 
 
 Surface and Volume Properties
  Accessible surface: 692.558  Positive charged surface: 413.244  Negative charged surface: 279.314  Volume: 380.125
  Hydrophobic surface: 466.641  Hydrophilic surface: 225.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.