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CHEMBRIDGE-ZINC04980987

 MMsINC code: MMs00818312
Type: Neutral
Formula: C22H23FN2O
SMILES:   Fc1ccc(N2CCN(CC2)Cc2c3c(cccc3)c(OC)cc2)cc1
InChI:   InChI=1/C22H23FN2O/c1-26-22-11-6-17(20-4-2-3-5-21(20)22)16-24-12-14-25(15-13-24)19-9-7-18(23)8-10-19/h2-11H,12-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.437 g/mol  logS: -5.35016  SlogP: 4.5761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118655  Sterimol/B1: 2.19074  Sterimol/B2: 3.12105  Sterimol/B3: 5.17111
  Sterimol/B4: 8.11775  Sterimol/L: 17.2237 
 
 Surface and Volume Properties
  Accessible surface: 609.078  Positive charged surface: 405.995  Negative charged surface: 193.023  Volume: 347.125
  Hydrophobic surface: 586.364  Hydrophilic surface: 22.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00818313
CHEMBRIDGE-ZINC04980987