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ASINEX-ZINC04848225

 MMsINC code: MMs00378613
Type: Neutral
Formula: C22H27FN4O3
SMILES:   Fc1ccc(cc1)CN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C22H27FN4O3/c1-22(2,3)26-20(29)15-27(14-16-7-9-17(23)10-8-16)21(30)12-11-19(28)25-18-6-4-5-13-24-18/h4-10,13H,11-12,14-15H2,1-3H3,(H,26,29)(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.481 g/mol  logS: -3.68759  SlogP: 3.1493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859141  Sterimol/B1: 2.80304  Sterimol/B2: 3.34076  Sterimol/B3: 4.63662
  Sterimol/B4: 11.631  Sterimol/L: 17.196 
 
 Surface and Volume Properties
  Accessible surface: 727.29  Positive charged surface: 470.935  Negative charged surface: 256.355  Volume: 401.375
  Hydrophobic surface: 559.673  Hydrophilic surface: 167.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.