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BACHEM-ZINC01640074

 MMsINC code: MMs00482483
Type: Ionized
Formula: C18H22N3O4-
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ncn(c1)Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.391 g/mol  logS: -3.32627  SlogP: 1.38347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11191  Sterimol/B1: 2.54278  Sterimol/B2: 2.97474  Sterimol/B3: 5.2909
  Sterimol/B4: 9.15567  Sterimol/L: 15.4542 
 
 Surface and Volume Properties
  Accessible surface: 601.562  Positive charged surface: 374.305  Negative charged surface: 227.257  Volume: 336.25
  Hydrophobic surface: 417.925  Hydrophilic surface: 183.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00482482
BACHEM-ZINC01640074