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ASINEX-ZINC00794604

 MMsINC code: MMs00166372
Type: Ionized
Formula: C22H24N3O5-
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)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -4.2699  SlogP: 1.55252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491836  Sterimol/B1: 2.52464  Sterimol/B2: 3.02344  Sterimol/B3: 4.19516
  Sterimol/B4: 8.97561  Sterimol/L: 20.7954 
 
 Surface and Volume Properties
  Accessible surface: 681.402  Positive charged surface: 431.011  Negative charged surface: 250.391  Volume: 389.625
  Hydrophobic surface: 487.584  Hydrophilic surface: 193.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00166371
ASINEX-ZINC00794604