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ENAMINE-ZINC04927896

 MMsINC code: MMs01565601
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(=O)c1cc(NC(=O)C)ccc1)C(C(=O)Nc1ccccc1C(CC)C)C
InChI:   InChI=1/C22H26N2O4/c1-5-14(2)19-11-6-7-12-20(19)24-21(26)15(3)28-22(27)17-9-8-10-18(13-17)23-16(4)25/h6-15H,5H2,1-4H3,(H,23,25)(H,24,26)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -6.00583  SlogP: 4.3425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347821  Sterimol/B1: 2.00342  Sterimol/B2: 2.82554  Sterimol/B3: 4.26052
  Sterimol/B4: 8.74907  Sterimol/L: 19.0821 
 
 Surface and Volume Properties
  Accessible surface: 697.24  Positive charged surface: 421.008  Negative charged surface: 276.231  Volume: 379.75
  Hydrophobic surface: 524.386  Hydrophilic surface: 172.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.