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CHEMDIV-ZINC01447525

 MMsINC code: MMs00865861
Type: Neutral
Formula: C26H25FN4
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3NCCC=2CCCCC=2)-c2ccccc2)cc1
InChI:   InChI=1/C26H25FN4/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/h2,5-7,9-14,17-18H,1,3-4,8,15-16H2,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.512 g/mol  logS: -8.329  SlogP: 6.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049454  Sterimol/B1: 2.39241  Sterimol/B2: 3.49965  Sterimol/B3: 3.54504
  Sterimol/B4: 10.1773  Sterimol/L: 20.17 
 
 Surface and Volume Properties
  Accessible surface: 709.744  Positive charged surface: 455.007  Negative charged surface: 250.115  Volume: 410.125
  Hydrophobic surface: 628.091  Hydrophilic surface: 81.653
 
 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.