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ASINEX-ZINC04700829

 MMsINC code: MMs00361802
Type: Neutral
Formula: C22H30N2O3
SMILES:   O(C)c1c(cccc1OC)CN1CCN(CC1)Cc1ccc(OCC)cc1
InChI:   InChI=1/C22H30N2O3/c1-4-27-20-10-8-18(9-11-20)16-23-12-14-24(15-13-23)17-19-6-5-7-21(25-2)22(19)26-3/h5-11H,4,12-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -3.54931  SlogP: 3.9531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903367  Sterimol/B1: 3.71952  Sterimol/B2: 4.01919  Sterimol/B3: 4.52621
  Sterimol/B4: 8.48388  Sterimol/L: 18.0802 
 
 Surface and Volume Properties
  Accessible surface: 689.521  Positive charged surface: 539.927  Negative charged surface: 149.594  Volume: 381.875
  Hydrophobic surface: 636.143  Hydrophilic surface: 53.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00361803
ASINEX-ZINC04700829