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PUBCHEM-ZINC04188903

 MMsINC code: MMs03097613
Type: Neutral
Formula: C25H22FN5O2
SMILES:   Fc1cc(-n2nc(cc2NC(=O)CCC(=O)NCc2cccnc2)-c2ccccc2)ccc1
InChI:   InChI=1/C25H22FN5O2/c26-20-9-4-10-21(14-20)31-23(15-22(30-31)19-7-2-1-3-8-19)29-25(33)12-11-24(32)28-17-18-6-5-13-27-16-18/h1-10,13-16H,11-12,17H2,(H,28,32)(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.482 g/mol  logS: -5.18847  SlogP: 4.3749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205836  Sterimol/B1: 2.469  Sterimol/B2: 3.58331  Sterimol/B3: 3.65484
  Sterimol/B4: 12.6768  Sterimol/L: 20.7403 
 
 Surface and Volume Properties
  Accessible surface: 770.182  Positive charged surface: 451.176  Negative charged surface: 319.007  Volume: 415.875
  Hydrophobic surface: 656.656  Hydrophilic surface: 113.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.