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COMGENEX-ZINC05096098

MMsINC code: MMs01174201

Type: Neutral
Formula: C24H26FN3O2
SMILES:   Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)N1CC(OC(C1)C)C
InChI:   InChI=1/C24H26FN3O2/c1-15-9-10-22(16(2)11-15)28-23(24(29)27-13-17(3)30-18(4)14-27)12-21(26-28)19-7-5-6-8-20(19)25/h5-12,17-18H,13-14H2,1-4H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=148.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.489 g/mol  logS: -6.0023  SlogP: 4.54464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881533  Sterimol/B1: 2.55882  Sterimol/B2: 4.477  Sterimol/B3: 6.48801
  Sterimol/B4: 8.03262  Sterimol/L: 15.5852 
 
 Surface and Volume Properties
  Accessible surface: 667.965  Positive charged surface: 414.015  Negative charged surface: 253.95  Volume: 394.5
  Hydrophobic surface: 582.882  Hydrophilic surface: 85.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.