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ASINEX-ZINC04897671

 MMsINC code: MMs00398190
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccccc1CC(NC(=O)C)C(=O)NC1CCN(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C23H26FN3O3/c1-16(28)25-21(15-18-9-5-6-10-20(18)24)22(29)26-19-11-13-27(14-12-19)23(30)17-7-3-2-4-8-17/h2-10,19,21H,11-15H2,1H3,(H,25,28)(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.477 g/mol  logS: -4.45425  SlogP: 2.29387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651867  Sterimol/B1: 2.04239  Sterimol/B2: 4.23698  Sterimol/B3: 4.32957
  Sterimol/B4: 8.24609  Sterimol/L: 19.3769 
 
 Surface and Volume Properties
  Accessible surface: 689.954  Positive charged surface: 426.564  Negative charged surface: 263.39  Volume: 393.375
  Hydrophobic surface: 594.959  Hydrophilic surface: 94.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.