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IFLAB-ZINC04272572

 MMsINC code: MMs02033147
Type: Neutral
Formula: C22H25FN4O2
SMILES:   Fc1ccccc1N1CCN(CC1)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)C
InChI:   InChI=1/C22H25FN4O2/c1-16-6-8-18(9-7-16)27-15-17(14-21(27)28)24-22(29)26-12-10-25(11-13-26)20-5-3-2-4-19(20)23/h2-9,17H,10-15H2,1H3,(H,24,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.466 g/mol  logS: -4.05903  SlogP: 2.77122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787633  Sterimol/B1: 2.37663  Sterimol/B2: 3.33892  Sterimol/B3: 5.01635
  Sterimol/B4: 8.27939  Sterimol/L: 18.5617 
 
 Surface and Volume Properties
  Accessible surface: 679.495  Positive charged surface: 437.79  Negative charged surface: 241.705  Volume: 378
  Hydrophobic surface: 602.049  Hydrophilic surface: 77.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.