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NCID-ZINC05539548

 MMsINC code: MMs02471245
Type: Neutral
Formula: C21H26N2O2
SMILES:   Oc1c(cc(cc1CN(C)C)C(=O)\C=C/c1ccccc1)CN(C)C
InChI:   InChI=1/C21H26N2O2/c1-22(2)14-18-12-17(13-19(21(18)25)15-23(3)4)20(24)11-10-16-8-6-5-7-9-16/h5-13,25H,14-15H2,1-4H3/b11-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -3.34446  SlogP: 3.9443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0782081  Sterimol/B1: 2.01332  Sterimol/B2: 3.38271  Sterimol/B3: 4.03234
  Sterimol/B4: 10.7496  Sterimol/L: 15.5948 
 
 Surface and Volume Properties
  Accessible surface: 628.441  Positive charged surface: 485.604  Negative charged surface: 142.837  Volume: 353.125
  Hydrophobic surface: 577.886  Hydrophilic surface: 50.555
 
 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


MMs02471246
NCID-ZINC05539548