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ASINEX-ZINC04956438

 MMsINC code: MMs00412976
Type: Ionized
Formula: C23H26FN2O4+
SMILES:   Fc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1C
InChI:   InChI=1/C23H25FN2O4/c1-14-13-17(30-4)9-10-18(14)21(27)19-20(15-5-7-16(24)8-6-15)26(12-11-25(2)3)23(29)22(19)28/h5-10,13,20,28H,11-12H2,1-4H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -4.55538  SlogP: 1.96102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.269225  Sterimol/B1: 2.50579  Sterimol/B2: 4.78729  Sterimol/B3: 5.89608
  Sterimol/B4: 9.64967  Sterimol/L: 15.9509 
 
 Surface and Volume Properties
  Accessible surface: 666.747  Positive charged surface: 463.591  Negative charged surface: 203.155  Volume: 398.75
  Hydrophobic surface: 499.859  Hydrophilic surface: 166.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00412970
ASINEX-ZINC04956438