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CHEMDIV-ZINC06868680

 MMsINC code: MMs01049755
Type: Neutral
Formula: C24H26FN3O
SMILES:   Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)N(Cc1ccccc1)CC
InChI:   InChI=1/C24H26FN3O/c1-2-27(17-18-10-5-3-6-11-18)24(29)22-21-14-7-4-8-15-28(21)23(26-22)19-12-9-13-20(25)16-19/h3,5-6,9-13,16H,2,4,7-8,14-15,17H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.49 g/mol  logS: -6.09402  SlogP: 5.61067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107955  Sterimol/B1: 2.3121  Sterimol/B2: 3.89132  Sterimol/B3: 6.02439
  Sterimol/B4: 8.5443  Sterimol/L: 16.0324 
 
 Surface and Volume Properties
  Accessible surface: 646.226  Positive charged surface: 414.151  Negative charged surface: 232.075  Volume: 386.875
  Hydrophobic surface: 601.955  Hydrophilic surface: 44.271
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.