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PUBCHEM-ZINC00570518

 MMsINC code: MMs02706516
Type: Neutral
Formula: C20H24N2O3
SMILES:   O1CCN(CC1)Cc1ccc(NC(=O)c2cc(OCC)ccc2)cc1
InChI:   InChI=1/C20H24N2O3/c1-2-25-19-5-3-4-17(14-19)20(23)21-18-8-6-16(7-9-18)15-22-10-12-24-13-11-22/h3-9,14H,2,10-13,15H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -3.89539  SlogP: 3.4362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251153  Sterimol/B1: 2.20489  Sterimol/B2: 3.39199  Sterimol/B3: 3.75036
  Sterimol/B4: 6.29488  Sterimol/L: 21.4427 
 
 Surface and Volume Properties
  Accessible surface: 638.258  Positive charged surface: 454.36  Negative charged surface: 183.898  Volume: 341
  Hydrophobic surface: 546.941  Hydrophilic surface: 91.317
 
 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


MMs02706517
PUBCHEM-ZINC00570518