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ASINEX-ZINC04512832

 MMsINC code: MMs00347075
Type: Neutral
Formula: C20H28N2O3
SMILES:   o1c(ccc1CNCCCN1CCOCC1)-c1ccc(cc1)C(O)C
InChI:   InChI=1/C20H28N2O3/c1-16(23)17-3-5-18(6-4-17)20-8-7-19(25-20)15-21-9-2-10-22-11-13-24-14-12-22/h3-8,16,21,23H,2,9-15H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -3.7615  SlogP: 3.1737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315029  Sterimol/B1: 2.57748  Sterimol/B2: 3.95958  Sterimol/B3: 4.273
  Sterimol/B4: 6.19728  Sterimol/L: 22.1032 
 
 Surface and Volume Properties
  Accessible surface: 676.686  Positive charged surface: 502.847  Negative charged surface: 173.839  Volume: 354.625
  Hydrophobic surface: 567.118  Hydrophilic surface: 109.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00347076
ASINEX-ZINC04512832