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PEAKDALE-ZINC01737590

 MMsINC code: MMs02614244
Type: Neutral
Formula: C27H25FN4
SMILES:   Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NC2CCCCC2)c1)-c1ccccc1
InChI:   InChI=1/C27H25FN4/c28-23-13-11-19(12-14-23)21-15-22(18-29-17-21)25-16-26(30-24-9-5-2-6-10-24)32-27(31-25)20-7-3-1-4-8-20/h1,3-4,7-8,11-18,24H,2,5-6,9-10H2,(H,30,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.523 g/mol  logS: -8.41066  SlogP: 6.7563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240552  Sterimol/B1: 2.46127  Sterimol/B2: 3.44963  Sterimol/B3: 3.53534
  Sterimol/B4: 11.9917  Sterimol/L: 18.8513 
 
 Surface and Volume Properties
  Accessible surface: 714.108  Positive charged surface: 418.744  Negative charged surface: 273.222  Volume: 418.5
  Hydrophobic surface: 647.947  Hydrophilic surface: 66.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.