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ASINEX-ZINC04450425

 MMsINC code: MMs00336379
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)CN1c2cc(ccc2OC(CC)C1=O)C
InChI:   InChI=1/C23H26FN3O3/c1-3-20-23(29)27(19-14-16(2)8-9-21(19)30-20)15-22(28)26-12-10-25(11-13-26)18-7-5-4-6-17(18)24/h4-9,14,20H,3,10-13,15H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -4.91525  SlogP: 2.98692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054282  Sterimol/B1: 2.40087  Sterimol/B2: 2.80304  Sterimol/B3: 4.3146
  Sterimol/B4: 9.42602  Sterimol/L: 18.4512 
 
 Surface and Volume Properties
  Accessible surface: 684.13  Positive charged surface: 444.964  Negative charged surface: 239.166  Volume: 392.25
  Hydrophobic surface: 585.587  Hydrophilic surface: 98.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.