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ASINEX-ZINC04849730

 MMsINC code: MMs00380262
Type: Neutral
Formula: C23H33FN6
SMILES:   Fc1ccc(cc1)C(N1CCN(CC1)C1CCCC1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C23H33FN6/c24-19-12-10-18(11-13-19)22(23-25-26-27-30(23)21-8-2-1-3-9-21)29-16-14-28(15-17-29)20-6-4-5-7-20/h10-13,20-22H,1-9,14-17H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.557 g/mol  logS: -3.46941  SlogP: 4.158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991622  Sterimol/B1: 4.37417  Sterimol/B2: 4.41375  Sterimol/B3: 4.47582
  Sterimol/B4: 9.00764  Sterimol/L: 16.9345 
 
 Surface and Volume Properties
  Accessible surface: 676.371  Positive charged surface: 469.631  Negative charged surface: 173.654  Volume: 409.5
  Hydrophobic surface: 649.771  Hydrophilic surface: 26.6
 
 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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Ions/Tautomers related molecules


MMs00380263
ASINEX-ZINC04849730


MMs00380264
ASINEX-ZINC04849730