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ENAMINE-ZINC06509437

 MMsINC code: MMs01665821
Type: Neutral
Formula: C22H23N3O5
SMILES:   O1CCC2(NC(=O)N(CC(=O)NCCc3ccc(OC)cc3)C2=O)c2c1cccc2
InChI:   InChI=1/C22H23N3O5/c1-29-16-8-6-15(7-9-16)10-12-23-19(26)14-25-20(27)22(24-21(25)28)11-13-30-18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H,23,26)(H,24,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.2557  SlogP: 1.89517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056985  Sterimol/B1: 3.37143  Sterimol/B2: 4.03305  Sterimol/B3: 4.50513
  Sterimol/B4: 7.17114  Sterimol/L: 19.2033 
 
 Surface and Volume Properties
  Accessible surface: 690.536  Positive charged surface: 461.584  Negative charged surface: 228.952  Volume: 380
  Hydrophobic surface: 542.829  Hydrophilic surface: 147.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.