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ASINEX-ZINC04856533

 MMsINC code: MMs00385274
Type: Neutral
Formula: C23H29FN6O
SMILES:   Fc1ccc(N2CCN(CC2)C(CCC)c2nnnn2Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H29FN6O/c1-3-4-22(29-15-13-28(14-16-29)20-9-7-19(24)8-10-20)23-25-26-27-30(23)17-18-5-11-21(31-2)12-6-18/h5-12,22H,3-4,13-17H2,1-2H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.524 g/mol  logS: -3.96079  SlogP: 3.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170081  Sterimol/B1: 1.969  Sterimol/B2: 2.51468  Sterimol/B3: 7.22707
  Sterimol/B4: 12.4106  Sterimol/L: 15.4272 
 
 Surface and Volume Properties
  Accessible surface: 686.436  Positive charged surface: 433.412  Negative charged surface: 219.806  Volume: 410.625
  Hydrophobic surface: 601.793  Hydrophilic surface: 84.643
 
 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


MMs00385275
ASINEX-ZINC04856533