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ASINEX-ZINC00257614

 MMsINC code: MMs00101033
Type: Neutral
Formula: C20H26N2O3
SMILES:   O(C)c1cc(CN2CCN(CC2)Cc2ccc(OC)cc2)c(O)cc1
InChI:   InChI=1/C20H26N2O3/c1-24-18-5-3-16(4-6-18)14-21-9-11-22(12-10-21)15-17-13-19(25-2)7-8-20(17)23/h3-8,13,23H,9-12,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -2.80977  SlogP: 3.26  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759674  Sterimol/B1: 3.03811  Sterimol/B2: 3.50347  Sterimol/B3: 4.54623
  Sterimol/B4: 7.91003  Sterimol/L: 17.1342 
 
 Surface and Volume Properties
  Accessible surface: 633.503  Positive charged surface: 493.727  Negative charged surface: 139.776  Volume: 346.875
  Hydrophobic surface: 562.093  Hydrophilic surface: 71.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00101034
ASINEX-ZINC00257614