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PUBCHEM-ZINC06393406

 MMsINC code: MMs03704300
Type: Neutral
Formula: C22H23FN4O3
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)C(NC(=O)c2[nH]c3c(c2)cccc3)CO)cc1
InChI:   InChI=1/C22H23FN4O3/c23-16-5-7-17(8-6-16)26-9-11-27(12-10-26)22(30)20(14-28)25-21(29)19-13-15-3-1-2-4-18(15)24-19/h1-8,13,20,24,28H,9-12,14H2,(H,25,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.449 g/mol  logS: -4.00344  SlogP: 1.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321299  Sterimol/B1: 3.39231  Sterimol/B2: 4.01179  Sterimol/B3: 4.14284
  Sterimol/B4: 5.07185  Sterimol/L: 22.4531 
 
 Surface and Volume Properties
  Accessible surface: 680.94  Positive charged surface: 411.111  Negative charged surface: 264.922  Volume: 379
  Hydrophobic surface: 536.195  Hydrophilic surface: 144.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.