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ASINEX-ZINC04875065

 MMsINC code: MMs00392024
Type: Tautomer
Formula: C24H31FN6
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)Cc1ccccc1)c1nnnn1CCC(C)C
InChI:   InChI=1/C24H31FN6/c1-19(2)12-13-31-24(26-27-28-31)23(21-8-10-22(25)11-9-21)30-16-14-29(15-17-30)18-20-6-4-3-5-7-20/h3-11,19,23H,12-18H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.552 g/mol  logS: -4.36967  SlogP: 4.3938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139245  Sterimol/B1: 2.65208  Sterimol/B2: 4.52712  Sterimol/B3: 7.26938
  Sterimol/B4: 7.54765  Sterimol/L: 17.4022 
 
 Surface and Volume Properties
  Accessible surface: 705.384  Positive charged surface: 429.138  Negative charged surface: 243.049  Volume: 421.5
  Hydrophobic surface: 622.49  Hydrophilic surface: 82.894
 
 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:


MMs00392023
ASINEX-ZINC04875065