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ASINEX-ZINC00794604

 MMsINC code: MMs00166371
Type: Neutral
Formula: C22H25N3O5
SMILES:   O1CCN(CC1)c1ccc(NC(=O)CCC(O)=O)cc1C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H25N3O5/c1-15-2-4-16(5-3-15)24-22(29)18-14-17(23-20(26)8-9-21(27)28)6-7-19(18)25-10-12-30-13-11-25/h2-7,14H,8-13H2,1H3,(H,23,26)(H,24,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.00945  SlogP: 2.88722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457775  Sterimol/B1: 2.56777  Sterimol/B2: 3.18073  Sterimol/B3: 4.08968
  Sterimol/B4: 10.3434  Sterimol/L: 20.459 
 
 Surface and Volume Properties
  Accessible surface: 698.16  Positive charged surface: 482.412  Negative charged surface: 215.748  Volume: 386
  Hydrophobic surface: 512.72  Hydrophilic surface: 185.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00166372
ASINEX-ZINC00794604