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CHEMDIV-ZINC06868633

 MMsINC code: MMs01049720
Type: Neutral
Formula: C21H27FN4O
SMILES:   Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)NCCN1CCCC1
InChI:   InChI=1/C21H27FN4O/c22-17-8-6-7-16(15-17)20-24-19(18-9-2-1-3-13-26(18)20)21(27)23-10-14-25-11-4-5-12-25/h6-8,15H,1-5,9-14H2,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.472 g/mol  logS: -4.55517  SlogP: 3.50757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335498  Sterimol/B1: 2.74698  Sterimol/B2: 3.70703  Sterimol/B3: 3.86419
  Sterimol/B4: 8.96238  Sterimol/L: 17.5072 
 
 Surface and Volume Properties
  Accessible surface: 658  Positive charged surface: 478.941  Negative charged surface: 179.058  Volume: 364.75
  Hydrophobic surface: 602.699  Hydrophilic surface: 55.301
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01049721
CHEMDIV-ZINC06868633