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ASINEX-ZINC04535177

 MMsINC code: MMs00348891
Type: Ionized
Formula: C20H22N3O4+
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CC[NH2+]CCO)C1=O)c1cccnc1
InChI:   InChI=1/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,17,21,24-25H,9-12H2/p+1/b18-16+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -2.14447  SlogP: 0.1545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0867245  Sterimol/B1: 2.57739  Sterimol/B2: 3.69556  Sterimol/B3: 4.06776
  Sterimol/B4: 9.46391  Sterimol/L: 17.8467 
 
 Surface and Volume Properties
  Accessible surface: 641.743  Positive charged surface: 434.26  Negative charged surface: 207.483  Volume: 352.25
  Hydrophobic surface: 450.267  Hydrophilic surface: 191.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs00348884
ASINEX-ZINC04535177