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ASINEX-ZINC04980536

 MMsINC code: MMs00421018
Type: Neutral
Formula: C24H23FN4
SMILES:   Fc1cc(ccc1)-c1nn2c(N=C(C=C2N2CC(CCC2)C)c2ccccc2)c1
InChI:   InChI=1/C24H23FN4/c1-17-7-6-12-28(16-17)24-15-21(18-8-3-2-4-9-18)26-23-14-22(27-29(23)24)19-10-5-11-20(25)13-19/h2-5,8-11,13-15,17H,6-7,12,16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.474 g/mol  logS: -6.56987  SlogP: 5.3539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648504  Sterimol/B1: 2.29008  Sterimol/B2: 2.38002  Sterimol/B3: 5.62425
  Sterimol/B4: 11.5162  Sterimol/L: 17.5311 
 
 Surface and Volume Properties
  Accessible surface: 668.576  Positive charged surface: 398.908  Negative charged surface: 269.669  Volume: 380.875
  Hydrophobic surface: 611.721  Hydrophilic surface: 56.855
 
 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.