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ASINEX-ZINC00257626

 MMsINC code: MMs00101038
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(C)c1cc(CN2CCN(CC2)Cc2cc(ccc2)C)c(O)cc1
InChI:   InChI=1/C20H26N2O2/c1-16-4-3-5-17(12-16)14-21-8-10-22(11-9-21)15-18-13-19(24-2)6-7-20(18)23/h3-7,12-13,23H,8-11,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.23331  SlogP: 3.55982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825765  Sterimol/B1: 2.30178  Sterimol/B2: 2.84798  Sterimol/B3: 4.5069
  Sterimol/B4: 8.63942  Sterimol/L: 15.8358 
 
 Surface and Volume Properties
  Accessible surface: 611.822  Positive charged surface: 461.536  Negative charged surface: 150.286  Volume: 338.125
  Hydrophobic surface: 547.859  Hydrophilic surface: 63.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00101039
ASINEX-ZINC00257626