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CHEMDIV-ZINC02713982

 MMsINC code: MMs00885294
Type: Neutral
Formula: C26H21FN4
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3NCCc2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C26H21FN4/c27-21-11-13-22(14-12-21)31-17-23(20-9-5-2-6-10-20)24-25(29-18-30-26(24)31)28-16-15-19-7-3-1-4-8-19/h1-14,17-18H,15-16H2,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.48 g/mol  logS: -8.19102  SlogP: 5.88117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526655  Sterimol/B1: 3.61579  Sterimol/B2: 3.63004  Sterimol/B3: 3.79191
  Sterimol/B4: 8.70444  Sterimol/L: 20.0789 
 
 Surface and Volume Properties
  Accessible surface: 703.902  Positive charged surface: 403.574  Negative charged surface: 294.684  Volume: 401.25
  Hydrophobic surface: 631.68  Hydrophilic surface: 72.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.