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ASINEX-ZINC04956438

 MMsINC code: MMs00412975
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/h5-10,13,19-20H,11-12H2,1-4H3/p+1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -4.45372  SlogP: 1.33422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831028  Sterimol/B1: 2.18218  Sterimol/B2: 4.16136  Sterimol/B3: 4.42464
  Sterimol/B4: 11.168  Sterimol/L: 18.864 
 
 Surface and Volume Properties
  Accessible surface: 693.289  Positive charged surface: 462.365  Negative charged surface: 230.924  Volume: 398.5
  Hydrophobic surface: 539.194  Hydrophilic surface: 154.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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