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CHEMBRIDGE-ZINC02407363

 MMsINC code: MMs00708819
Type: Neutral
Formula: C21H22FNO2
SMILES:   Fc1ccc(cc1)CNCCC(c1ccccc1OC)c1occc1
InChI:   InChI=1/C21H22FNO2/c1-24-20-6-3-2-5-18(20)19(21-7-4-14-25-21)12-13-23-15-16-8-10-17(22)11-9-16/h2-11,14,19,23H,12-13,15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.41 g/mol  logS: -4.89591  SlogP: 5.0055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128828  Sterimol/B1: 2.40465  Sterimol/B2: 2.53534  Sterimol/B3: 6.93645
  Sterimol/B4: 8.62681  Sterimol/L: 16.6975 
 
 Surface and Volume Properties
  Accessible surface: 640.036  Positive charged surface: 400.377  Negative charged surface: 239.659  Volume: 340.625
  Hydrophobic surface: 615.113  Hydrophilic surface: 24.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00708820
CHEMBRIDGE-ZINC02407363