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ASINEX-ZINC04897629

 MMsINC code: MMs00398158
Type: Neutral
Formula: C23H26FN3O3
SMILES:   Fc1ccc(cc1)CC(NC(=O)C)C(=O)NC1CCN(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C23H26FN3O3/c1-16(28)25-21(15-17-7-9-19(24)10-8-17)22(29)26-20-11-13-27(14-12-20)23(30)18-5-3-2-4-6-18/h2-10,20-21H,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)=103.778 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: 0.0536754  Sterimol/B1: 2.22183  Sterimol/B2: 3.32514  Sterimol/B3: 4.84049
  Sterimol/B4: 9.0629  Sterimol/L: 19.6523 
 
 Surface and Volume Properties
  Accessible surface: 690.167  Positive charged surface: 422.079  Negative charged surface: 268.089  Volume: 393.375
  Hydrophobic surface: 592.305  Hydrophilic surface: 97.862
 
 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.