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PUBCHEM-ZINC04190730

 MMsINC code: MMs03097846
Type: Neutral
Formula: C20H17FN2O3
SMILES:   Fc1ccc(cc1OC)C1NCc2c(-n3c1ccc3)c1OCOc1cc2
InChI:   InChI=1/C20H17FN2O3/c1-24-17-9-12(4-6-14(17)21)18-15-3-2-8-23(15)19-13(10-22-18)5-7-16-20(19)26-11-25-16/h2-9,18,22H,10-11H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.365 g/mol  logS: -3.63015  SlogP: 3.9082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230935  Sterimol/B1: 2.39542  Sterimol/B2: 4.3439  Sterimol/B3: 5.847
  Sterimol/B4: 7.46729  Sterimol/L: 14.8516 
 
 Surface and Volume Properties
  Accessible surface: 570.613  Positive charged surface: 382.246  Negative charged surface: 188.367  Volume: 318.875
  Hydrophobic surface: 465.789  Hydrophilic surface: 104.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03097847
PUBCHEM-ZINC04190730