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PUBCHEM-ZINC03728251

 MMsINC code: MMs03059770
Type: Neutral
Formula: C20H25FN2O3
SMILES:   Fc1cc(C(N2CCNCC2)c2cc(OC)ccc2OC)c(OC)cc1
InChI:   InChI=1/C20H25FN2O3/c1-24-15-5-7-19(26-3)17(13-15)20(23-10-8-22-9-11-23)16-12-14(21)4-6-18(16)25-2/h4-7,12-13,20,22H,8-11H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.429 g/mol  logS: -3.38613  SlogP: 2.9416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303588  Sterimol/B1: 1.9965  Sterimol/B2: 3.68482  Sterimol/B3: 5.43845
  Sterimol/B4: 10.4888  Sterimol/L: 12.0463 
 
 Surface and Volume Properties
  Accessible surface: 582.52  Positive charged surface: 460.873  Negative charged surface: 121.648  Volume: 347.75
  Hydrophobic surface: 538.565  Hydrophilic surface: 43.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03059771
PUBCHEM-ZINC03728251