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PUBCHEM-ZINC02021511

 MMsINC code: MMs02856714
Type: Neutral
Formula: C20H26N2O3
SMILES:   O(CC)c1ccc(NC(C(OCCN(C)C)=O)c2ccccc2)cc1
InChI:   InChI=1/C20H26N2O3/c1-4-24-18-12-10-17(11-13-18)21-19(16-8-6-5-7-9-16)20(23)25-15-14-22(2)3/h5-13,19,21H,4,14-15H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -3.63289  SlogP: 3.4388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128435  Sterimol/B1: 3.32305  Sterimol/B2: 3.41813  Sterimol/B3: 6.07701
  Sterimol/B4: 8.07802  Sterimol/L: 18.0594 
 
 Surface and Volume Properties
  Accessible surface: 667.72  Positive charged surface: 485.502  Negative charged surface: 182.218  Volume: 352.5
  Hydrophobic surface: 597.053  Hydrophilic surface: 70.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02856715
PUBCHEM-ZINC02021511