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ENAMINE-ZINC03313301

 MMsINC code: MMs01365290
Type: Neutral
Formula: C22H28N2O5
SMILES:   O=C1N(CC(OCC(=O)Nc2ccc(cc2)C(C)(C)C)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C22H28N2O5/c1-22(2,3)14-8-10-15(11-9-14)23-18(25)13-29-19(26)12-24-20(27)16-6-4-5-7-17(16)21(24)28/h8-11,16-17H,4-7,12-13H2,1-3H3,(H,23,25)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -5.71323  SlogP: 2.641  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0258005  Sterimol/B1: 2.47425  Sterimol/B2: 2.81513  Sterimol/B3: 4.98209
  Sterimol/B4: 5.45887  Sterimol/L: 22.4328 
 
 Surface and Volume Properties
  Accessible surface: 701.297  Positive charged surface: 472.615  Negative charged surface: 228.682  Volume: 384.875
  Hydrophobic surface: 492.652  Hydrophilic surface: 208.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.