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PUBCHEM-ZINC06816595

 MMsINC code: MMs03867039
Type: Neutral
Formula: C21H27FN4O2
SMILES:   Fc1ccc(cc1)CN(C(=O)c1ncc(nc1)C)CCC(=O)NC(C(C)C)C
InChI:   InChI=1/C21H27FN4O2/c1-14(2)16(4)25-20(27)9-10-26(13-17-5-7-18(22)8-6-17)21(28)19-12-23-15(3)11-24-19/h5-8,11-12,14,16H,9-10,13H2,1-4H3,(H,25,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.471 g/mol  logS: -2.55038  SlogP: 3.38372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839331  Sterimol/B1: 2.30746  Sterimol/B2: 3.27127  Sterimol/B3: 4.40266
  Sterimol/B4: 10.6444  Sterimol/L: 17.3499 
 
 Surface and Volume Properties
  Accessible surface: 667.364  Positive charged surface: 438.297  Negative charged surface: 229.066  Volume: 381.625
  Hydrophobic surface: 532.855  Hydrophilic surface: 134.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.