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CHEMDIV-ZINC02939479

 MMsINC code: MMs00894715
Type: Neutral
Formula: C20H23FN2O3
SMILES:   Fc1ccc(N2CCN(CC2)CC(=O)c2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C20H23FN2O3/c1-25-19-8-3-15(13-20(19)26-2)18(24)14-22-9-11-23(12-10-22)17-6-4-16(21)5-7-17/h3-8,13H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.413 g/mol  logS: -3.85401  SlogP: 2.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032951  Sterimol/B1: 2.28775  Sterimol/B2: 3.01257  Sterimol/B3: 3.79356
  Sterimol/B4: 7.27307  Sterimol/L: 20.4309 
 
 Surface and Volume Properties
  Accessible surface: 627.074  Positive charged surface: 451.958  Negative charged surface: 175.117  Volume: 341.375
  Hydrophobic surface: 571.317  Hydrophilic surface: 55.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00894716
CHEMDIV-ZINC02939479