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PUBCHEM-ZINC06407543

 MMsINC code: MMs03711123
Type: Neutral
Formula: C20H25FN2O2
SMILES:   Fc1ccc(NC2CCN(CC2)Cc2cccc(OC)c2OC)cc1
InChI:   InChI=1/C20H25FN2O2/c1-24-19-5-3-4-15(20(19)25-2)14-23-12-10-18(11-13-23)22-17-8-6-16(21)7-9-17/h3-9,18,22H,10-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.43 g/mol  logS: -3.79525  SlogP: 4.1858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107515  Sterimol/B1: 2.38531  Sterimol/B2: 3.1222  Sterimol/B3: 6.15843
  Sterimol/B4: 6.25533  Sterimol/L: 17.7552 
 
 Surface and Volume Properties
  Accessible surface: 612.435  Positive charged surface: 448.278  Negative charged surface: 164.157  Volume: 343.375
  Hydrophobic surface: 581.333  Hydrophilic surface: 31.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03711124
PUBCHEM-ZINC06407543