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PUBCHEM-ZINC05807623

 MMsINC code: MMs03393805
Type: Neutral
Formula: C21H24N2O2
SMILES:   o1nc(c2c1cccc2)\C=C\c1ccccc1OCCN(CC)CC
InChI:   InChI=1/C21H24N2O2/c1-3-23(4-2)15-16-24-20-11-7-5-9-17(20)13-14-19-18-10-6-8-12-21(18)25-22-19/h5-14H,3-4,15-16H2,1-2H3/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.8808  SlogP: 4.7188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708024  Sterimol/B1: 2.23227  Sterimol/B2: 4.15285  Sterimol/B3: 5.86477
  Sterimol/B4: 8.34198  Sterimol/L: 16.6759 
 
 Surface and Volume Properties
  Accessible surface: 634.427  Positive charged surface: 384.434  Negative charged surface: 244.462  Volume: 350.375
  Hydrophobic surface: 566.638  Hydrophilic surface: 67.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03393806
PUBCHEM-ZINC05807623