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ENAMINE-ZINC02626570

 MMsINC code: MMs01259207
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(CC(=O)NCC(N(C)C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C21H26N2O4/c1-15(24)17-6-5-7-19(12-17)27-14-21(25)22-13-20(23(2)3)16-8-10-18(26-4)11-9-16/h5-12,20H,13-14H2,1-4H3,(H,22,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -3.63627  SlogP: 2.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311754  Sterimol/B1: 3.56975  Sterimol/B2: 3.82562  Sterimol/B3: 4.05404
  Sterimol/B4: 6.31916  Sterimol/L: 21.9303 
 
 Surface and Volume Properties
  Accessible surface: 685.769  Positive charged surface: 481.47  Negative charged surface: 204.299  Volume: 368.75
  Hydrophobic surface: 577.962  Hydrophilic surface: 107.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01259208
ENAMINE-ZINC02626570