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ASINEX-ZINC05000164

 MMsINC code: MMs00429171
Type: Neutral
Formula: C18H17F2N3O3
SMILES:   Fc1c(NC(=O)C2N(CC(O)C2)C(=O)Nc2ccccc2)cccc1F
InChI:   InChI=1/C18H17F2N3O3/c19-13-7-4-8-14(16(13)20)22-17(25)15-9-12(24)10-23(15)18(26)21-11-5-2-1-3-6-11/h1-8,12,15,24H,9-10H2,(H,21,26)(H,22,25)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.348 g/mol  logS: -4.05666  SlogP: 2.5706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122979  Sterimol/B1: 2.38276  Sterimol/B2: 3.71351  Sterimol/B3: 4.40443
  Sterimol/B4: 9.74709  Sterimol/L: 14.5989 
 
 Surface and Volume Properties
  Accessible surface: 602.221  Positive charged surface: 345.352  Negative charged surface: 256.868  Volume: 315.5
  Hydrophobic surface: 496.868  Hydrophilic surface: 105.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.