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ASINEX-ZINC04980439

 MMsINC code: MMs00420982
Type: Neutral
Formula: C24H23FN4
SMILES:   Fc1ccc(cc1)-c1nn2c(N=C(C=C2N2CCCCC2C)c2ccccc2)c1
InChI:   InChI=1/C24H23FN4/c1-17-7-5-6-14-28(17)24-16-21(18-8-3-2-4-9-18)26-23-15-22(27-29(23)24)19-10-12-20(25)13-11-19/h2-4,8-13,15-17H,5-7,14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.474 g/mol  logS: -6.69531  SlogP: 5.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640335  Sterimol/B1: 2.31198  Sterimol/B2: 4.24692  Sterimol/B3: 5.57854
  Sterimol/B4: 8.31863  Sterimol/L: 18.0076 
 
 Surface and Volume Properties
  Accessible surface: 650.023  Positive charged surface: 380.402  Negative charged surface: 269.621  Volume: 378.375
  Hydrophobic surface: 603.04  Hydrophilic surface: 46.983
 
 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.