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CHEMBRIDGE-ZINC04777388

 MMsINC code: MMs00786565
Type: Neutral
Formula: C20H23FN2O2
SMILES:   Fc1cc(ccc1)CN1CCN(CC1)C(=O)c1cc(OCC)ccc1
InChI:   InChI=1/C20H23FN2O2/c1-2-25-19-8-4-6-17(14-19)20(24)23-11-9-22(10-12-23)15-16-5-3-7-18(21)13-16/h3-8,13-14H,2,9-12,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.414 g/mol  logS: -3.91222  SlogP: 3.4488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451407  Sterimol/B1: 2.1744  Sterimol/B2: 3.19667  Sterimol/B3: 3.98751
  Sterimol/B4: 7.9258  Sterimol/L: 18.2968 
 
 Surface and Volume Properties
  Accessible surface: 616.803  Positive charged surface: 406.312  Negative charged surface: 210.491  Volume: 335.125
  Hydrophobic surface: 545.94  Hydrophilic surface: 70.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00786566
CHEMBRIDGE-ZINC04777388