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PUBCHEM-ZINC04848296

 MMsINC code: MMs03178541
Type: Neutral
Formula: C21H25FN4O4
SMILES:   Fc1ccc(cc1)CN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NCCOC
InChI:   InChI=1/C21H25FN4O4/c1-30-13-12-24-20(28)15-26(14-16-5-7-17(22)8-6-16)21(29)10-9-19(27)25-18-4-2-3-11-23-18/h2-8,11H,9-10,12-15H2,1H3,(H,24,28)(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.453 g/mol  logS: -2.8486  SlogP: 1.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284376  Sterimol/B1: 2.92265  Sterimol/B2: 3.50583  Sterimol/B3: 3.51331
  Sterimol/B4: 8.88336  Sterimol/L: 21.7849 
 
 Surface and Volume Properties
  Accessible surface: 729.538  Positive charged surface: 507.986  Negative charged surface: 221.552  Volume: 391
  Hydrophobic surface: 589.255  Hydrophilic surface: 140.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.