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CHEMDIV-ZINC01447666

 MMsINC code: MMs00865933
Type: Neutral
Formula: C23H21FN4O
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3NCC2OCCC2)-c2ccccc2)cc1
InChI:   InChI=1/C23H21FN4O/c24-17-8-10-18(11-9-17)28-14-20(16-5-2-1-3-6-16)21-22(26-15-27-23(21)28)25-13-19-7-4-12-29-19/h1-3,5-6,8-11,14-15,19H,4,7,12-13H2,(H,25,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.446 g/mol  logS: -7.05667  SlogP: 4.8175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470261  Sterimol/B1: 2.33979  Sterimol/B2: 3.07218  Sterimol/B3: 3.68744
  Sterimol/B4: 9.64673  Sterimol/L: 18.6502 
 
 Surface and Volume Properties
  Accessible surface: 645.693  Positive charged surface: 417.338  Negative charged surface: 223.733  Volume: 371.75
  Hydrophobic surface: 571.876  Hydrophilic surface: 73.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.