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PUBCHEM-ZINC03687714

 MMsINC code: MMs03042222
Type: Neutral
Formula: C20H23FN2O2
SMILES:   Fc1c2[nH]c(-c3ccc(OC)cc3OC)c(c2ccc1)CCCCN
InChI:   InChI=1/C20H23FN2O2/c1-24-13-9-10-16(18(12-13)25-2)19-14(6-3-4-11-22)15-7-5-8-17(21)20(15)23-19/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.414 g/mol  logS: -4.59563  SlogP: 4.27257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240541  Sterimol/B1: 2.45999  Sterimol/B2: 4.5914  Sterimol/B3: 7.10435
  Sterimol/B4: 8.69195  Sterimol/L: 15.8918 
 
 Surface and Volume Properties
  Accessible surface: 626.113  Positive charged surface: 456.565  Negative charged surface: 165.443  Volume: 339.125
  Hydrophobic surface: 526.012  Hydrophilic surface: 100.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03042223
PUBCHEM-ZINC03687714