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ENAMINE-ZINC06850131

 MMsINC code: MMs01705653
Type: Neutral
Formula: C22H27N3O5
SMILES:   O(C)c1ccccc1NC(=O)C(OC(=O)c1ccc(cc1)CNC(=O)NC(C)C)C
InChI:   InChI=1/C22H27N3O5/c1-14(2)24-22(28)23-13-16-9-11-17(12-10-16)21(27)30-15(3)20(26)25-18-7-5-6-8-19(18)29-4/h5-12,14-15H,13H2,1-4H3,(H,25,26)(H2,23,24,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.7824  SlogP: 3.3532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329211  Sterimol/B1: 3.68596  Sterimol/B2: 4.22289  Sterimol/B3: 4.52015
  Sterimol/B4: 5.95013  Sterimol/L: 23.5997 
 
 Surface and Volume Properties
  Accessible surface: 759.365  Positive charged surface: 510.144  Negative charged surface: 249.221  Volume: 401.75
  Hydrophobic surface: 559.038  Hydrophilic surface: 200.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.