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PUBCHEM-ZINC00282555

 MMsINC code: MMs02650177
Type: Neutral
Formula: C19H23FN2O
SMILES:   Fc1ccc(N2CCN(CC2)Cc2ccc(OCC)cc2)cc1
InChI:   InChI=1/C19H23FN2O/c1-2-23-19-9-3-16(4-10-19)15-21-11-13-22(14-12-21)18-7-5-17(20)6-8-18/h3-10H,2,11-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.404 g/mol  logS: -3.79949  SlogP: 3.813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601956  Sterimol/B1: 2.98051  Sterimol/B2: 3.24176  Sterimol/B3: 4.1147
  Sterimol/B4: 6.72825  Sterimol/L: 18.3031 
 
 Surface and Volume Properties
  Accessible surface: 592.452  Positive charged surface: 399.746  Negative charged surface: 192.706  Volume: 317.125
  Hydrophobic surface: 541.754  Hydrophilic surface: 50.698
 
 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


MMs02650178
PUBCHEM-ZINC00282555