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ASINEX-ZINC00843896

 MMsINC code: MMs00189114
Type: Neutral
Formula: C24H15F4N3O
SMILES:   Fc1cc(ccc1)C1N(C(=O)c2n[nH]c(c12)-c1ccccc1)c1cc(ccc1)C(F)(F)
F
InChI:   InChI=1/C24H15F4N3O/c25-17-10-4-8-15(12-17)22-19-20(14-6-2-1-3-7-14)29-30-21(19)23(32)31(22)18-11-5-9-16(13-18)24(26,27)28/h1-13,22H,(H,29,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.396 g/mol  logS: -7.47485  SlogP: 6.3914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978465  Sterimol/B1: 2.71118  Sterimol/B2: 5.42538  Sterimol/B3: 5.68097
  Sterimol/B4: 5.68283  Sterimol/L: 16.8626 
 
 Surface and Volume Properties
  Accessible surface: 617.416  Positive charged surface: 261.466  Negative charged surface: 355.95  Volume: 368.75
  Hydrophobic surface: 410.83  Hydrophilic surface: 206.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.