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PUBCHEM-ZINC04670915

 MMsINC code: MMs03151133
Type: Neutral
Formula: C25H25FN2O2
SMILES:   Fc1ccc(cc1)COc1ccc(cc1OC)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H25FN2O2/c1-29-25-14-19(8-11-24(25)30-17-18-6-9-21(26)10-7-18)15-27-13-12-20-16-28-23-5-3-2-4-22(20)23/h2-11,14,16,27-28H,12-13,15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.485 g/mol  logS: -5.40829  SlogP: 5.75967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306301  Sterimol/B1: 2.39781  Sterimol/B2: 3.41919  Sterimol/B3: 4.4606
  Sterimol/B4: 8.30974  Sterimol/L: 23.2818 
 
 Surface and Volume Properties
  Accessible surface: 751.091  Positive charged surface: 479.746  Negative charged surface: 266.771  Volume: 400.375
  Hydrophobic surface: 666.263  Hydrophilic surface: 84.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03151134
PUBCHEM-ZINC04670915