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CHEMDIV-ZINC02714026

 MMsINC code: MMs00885302
Type: Neutral
Formula: C25H25FN4
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3N(C)C2CCCCC2)-c2ccccc2)cc1
InChI:   InChI=1/C25H25FN4/c1-29(20-10-6-3-7-11-20)24-23-22(18-8-4-2-5-9-18)16-30(25(23)28-17-27-24)21-14-12-19(26)13-15-21/h2,4-5,8-9,12-17,20H,3,6-7,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.501 g/mol  logS: -7.96374  SlogP: 5.9955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162158  Sterimol/B1: 2.11031  Sterimol/B2: 4.80196  Sterimol/B3: 6.6881
  Sterimol/B4: 7.0906  Sterimol/L: 17.0896 
 
 Surface and Volume Properties
  Accessible surface: 648.566  Positive charged surface: 429.612  Negative charged surface: 217.581  Volume: 394.25
  Hydrophobic surface: 594.472  Hydrophilic surface: 54.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.