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PUBCHEM-ZINC04982696

 MMsINC code: MMs03187770
Type: Neutral
Formula: C20H26N2O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CN1CCCCC1c1cccnc1
InChI:   InChI=1/C20H26N2O3/c1-23-18-11-15(12-19(24-2)20(18)25-3)14-22-10-5-4-8-17(22)16-7-6-9-21-13-16/h6-7,9,11-13,17H,4-5,8,10,14H2,1-3H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -2.67138  SlogP: 4.1965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140265  Sterimol/B1: 2.36842  Sterimol/B2: 2.48356  Sterimol/B3: 5.39151
  Sterimol/B4: 8.69687  Sterimol/L: 14.7902 
 
 Surface and Volume Properties
  Accessible surface: 612.334  Positive charged surface: 507.262  Negative charged surface: 105.072  Volume: 347.125
  Hydrophobic surface: 572.187  Hydrophilic surface: 40.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03187771
PUBCHEM-ZINC04982696