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ASINEX-ZINC04862024

 MMsINC code: MMs00388731
Type: Tautomer
Formula: C24H31FN6
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)Cc1ccccc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C24H31FN6/c1-4-24(2,3)31-23(26-27-28-31)22(20-10-12-21(25)13-11-20)30-16-14-29(15-17-30)18-19-8-6-5-7-9-19/h5-13,22H,4,14-18H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.552 g/mol  logS: -3.99365  SlogP: 4.5379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119554  Sterimol/B1: 2.40936  Sterimol/B2: 3.11124  Sterimol/B3: 5.80785
  Sterimol/B4: 11.0531  Sterimol/L: 14.9184 
 
 Surface and Volume Properties
  Accessible surface: 686.318  Positive charged surface: 412.117  Negative charged surface: 241.378  Volume: 416.875
  Hydrophobic surface: 611.235  Hydrophilic surface: 75.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00388730
ASINEX-ZINC04862024