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PUBCHEM-ZINC04670917

 MMsINC code: MMs03151135
Type: Neutral
Formula: C25H25FN2O2
SMILES:   Fc1ccc(cc1)COc1c(cccc1OC)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H25FN2O2/c1-29-24-8-4-5-20(25(24)30-17-18-9-11-21(26)12-10-18)15-27-14-13-19-16-28-23-7-3-2-6-22(19)23/h2-12,16,27-28H,13-15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.225 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: 0.0476096  Sterimol/B1: 2.21359  Sterimol/B2: 4.52326  Sterimol/B3: 5.51995
  Sterimol/B4: 7.46957  Sterimol/L: 17.7324 
 
 Surface and Volume Properties
  Accessible surface: 688.654  Positive charged surface: 430.497  Negative charged surface: 254.391  Volume: 400.125
  Hydrophobic surface: 612.453  Hydrophilic surface: 76.201
 
 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


MMs03151136
PUBCHEM-ZINC04670917