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ASINEX-ZINC04910123

 MMsINC code: MMs00403350
Type: Ionized
Formula: C22H27FN3O3+
SMILES:   Fc1ccccc1CNC(=O)C[NH+]1CCC(NC(=O)c2cc(OC)ccc2)CC1
InChI:   InChI=1/C22H26FN3O3/c1-29-19-7-4-6-16(13-19)22(28)25-18-9-11-26(12-10-18)15-21(27)24-14-17-5-2-3-8-20(17)23/h2-8,13,18H,9-12,14-15H2,1H3,(H,24,27)(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.474 g/mol  logS: -4.24272  SlogP: 1.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357837  Sterimol/B1: 3.03592  Sterimol/B2: 3.72334  Sterimol/B3: 4.84742
  Sterimol/B4: 6.8216  Sterimol/L: 22.8314 
 
 Surface and Volume Properties
  Accessible surface: 712.324  Positive charged surface: 485.747  Negative charged surface: 226.577  Volume: 391
  Hydrophobic surface: 596.665  Hydrophilic surface: 115.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00403349
ASINEX-ZINC04910123