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PUBCHEM-ZINC03782856

 MMsINC code: MMs03075976
Type: Neutral
Formula: C20H24FN3O2
SMILES:   Fc1cc(O)ccc1C(O)CNC(CCn1c2c(nc1)cccc2)(C)C
InChI:   InChI=1/C20H24FN3O2/c1-20(2,9-10-24-13-22-17-5-3-4-6-18(17)24)23-12-19(26)15-8-7-14(25)11-16(15)21/h3-8,11,13,19,23,25-26H,9-10,12H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.429 g/mol  logS: -3.82011  SlogP: 3.7348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421417  Sterimol/B1: 2.55384  Sterimol/B2: 2.99456  Sterimol/B3: 4.32963
  Sterimol/B4: 6.77002  Sterimol/L: 19.7642 
 
 Surface and Volume Properties
  Accessible surface: 629.003  Positive charged surface: 381.011  Negative charged surface: 247.992  Volume: 348.5
  Hydrophobic surface: 471.29  Hydrophilic surface: 157.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03075977
PUBCHEM-ZINC03782856