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ASINEX-ZINC04436878

 MMsINC code: MMs00336115
Type: Neutral
Formula: C22H29FN2O2
SMILES:   Fc1ccc(cc1)COc1c(cccc1OC)CNCC1N(CCC1)CC
InChI:   InChI=1/C22H29FN2O2/c1-3-25-13-5-7-20(25)15-24-14-18-6-4-8-21(26-2)22(18)27-16-17-9-11-19(23)12-10-17/h4,6,8-12,20,24H,3,5,7,13-16H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.484 g/mol  logS: -4.0665  SlogP: 4.52  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138611  Sterimol/B1: 2.4913  Sterimol/B2: 5.28326  Sterimol/B3: 6.01615
  Sterimol/B4: 7.03542  Sterimol/L: 15.2867 
 
 Surface and Volume Properties
  Accessible surface: 619.793  Positive charged surface: 443.963  Negative charged surface: 175.83  Volume: 377.375
  Hydrophobic surface: 573.619  Hydrophilic surface: 46.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00336116
ASINEX-ZINC04436878