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ENAMINE-ZINC03472673

 MMsINC code: MMs01461963
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)Nc1ccccc1OCC
InChI:   InChI=1/C22H28N2O4/c1-5-27-18-13-9-7-11-16(18)21(25)24-20(15(3)4)22(26)23-17-12-8-10-14-19(17)28-6-2/h7-15,20H,5-6H2,1-4H3,(H,23,26)(H,24,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -5.01337  SlogP: 3.8771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753161  Sterimol/B1: 2.08995  Sterimol/B2: 2.30545  Sterimol/B3: 6.50514
  Sterimol/B4: 8.64835  Sterimol/L: 17.0748 
 
 Surface and Volume Properties
  Accessible surface: 699.782  Positive charged surface: 473.669  Negative charged surface: 226.113  Volume: 385.875
  Hydrophobic surface: 573.227  Hydrophilic surface: 126.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.