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IFLAB-ZINC04330556

 MMsINC code: MMs02042420
Type: Neutral
Formula: C22H27FN4O2
SMILES:   Fc1cc(NC(=O)C(=O)NCC(N2CCCC2)c2ccc(N(C)C)cc2)ccc1
InChI:   InChI=1/C22H27FN4O2/c1-26(2)19-10-8-16(9-11-19)20(27-12-3-4-13-27)15-24-21(28)22(29)25-18-7-5-6-17(23)14-18/h5-11,14,20H,3-4,12-13,15H2,1-2H3,(H,24,28)(H,25,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.482 g/mol  logS: -4.2001  SlogP: 2.879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064897  Sterimol/B1: 2.42145  Sterimol/B2: 2.68203  Sterimol/B3: 4.59756
  Sterimol/B4: 11.2836  Sterimol/L: 17.6672 
 
 Surface and Volume Properties
  Accessible surface: 699.358  Positive charged surface: 495.618  Negative charged surface: 203.74  Volume: 389.125
  Hydrophobic surface: 611.74  Hydrophilic surface: 87.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02042421
IFLAB-ZINC04330556