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ASINEX-ZINC01341001

 MMsINC code: MMs00239872
Type: Neutral
Formula: C23H21FN4
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C3C(CCC3)=C2NCc2cc(ccc2)C)c1
InChI:   InChI=1/C23H21FN4/c1-15-5-2-6-16(11-15)14-25-23-19-9-4-10-20(19)26-22-13-21(27-28(22)23)17-7-3-8-18(24)12-17/h2-3,5-8,11-13,25H,4,9-10,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.447 g/mol  logS: -6.08096  SlogP: 5.49242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815189  Sterimol/B1: 2.29921  Sterimol/B2: 2.97161  Sterimol/B3: 6.08069
  Sterimol/B4: 10.4066  Sterimol/L: 16.4486 
 
 Surface and Volume Properties
  Accessible surface: 656.046  Positive charged surface: 379.493  Negative charged surface: 276.553  Volume: 363.25
  Hydrophobic surface: 616.034  Hydrophilic surface: 40.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.