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PUBCHEM-ZINC04381398

 MMsINC code: MMs03118108
Type: Neutral
Formula: C26H24FN3O
SMILES:   Fc1ccccc1C(CC(=O)N1CCc2c(C1)cccc2)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C26H24FN3O/c1-18-10-13-30-24(16-28-25(30)14-18)22(21-8-4-5-9-23(21)27)15-26(31)29-12-11-19-6-2-3-7-20(19)17-29/h2-10,13-14,16,22H,11-12,15,17H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.496 g/mol  logS: -4.97178  SlogP: 5.28307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114669  Sterimol/B1: 2.5602  Sterimol/B2: 3.14389  Sterimol/B3: 5.01495
  Sterimol/B4: 9.92196  Sterimol/L: 18.0239 
 
 Surface and Volume Properties
  Accessible surface: 681.48  Positive charged surface: 413.026  Negative charged surface: 268.454  Volume: 402.875
  Hydrophobic surface: 643.68  Hydrophilic surface: 37.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.