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CHEMBRIDGE-ZINC04980634

 MMsINC code: MMs00818009
Type: Neutral
Formula: C21H27FN2O
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1ccc(OCCCC)cc1
InChI:   InChI=1/C21H27FN2O/c1-2-3-16-25-19-10-8-18(9-11-19)17-23-12-14-24(15-13-23)21-7-5-4-6-20(21)22/h4-11H,2-3,12-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.458 g/mol  logS: -4.51648  SlogP: 4.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523855  Sterimol/B1: 2.91449  Sterimol/B2: 3.86074  Sterimol/B3: 3.99391
  Sterimol/B4: 7.04726  Sterimol/L: 19.7704 
 
 Surface and Volume Properties
  Accessible surface: 657.658  Positive charged surface: 460.1  Negative charged surface: 197.559  Volume: 353.875
  Hydrophobic surface: 609.336  Hydrophilic surface: 48.322
 
 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


MMs00818010
CHEMBRIDGE-ZINC04980634