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PUBCHEM-ZINC03628045

 MMsINC code: MMs03026521
Type: Neutral
Formula: C21H26N2O3
SMILES:   O1CCN(CC1)CC(=O)NC(Cc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H26N2O3/c1-25-19-9-7-18(8-10-19)20(15-17-5-3-2-4-6-17)22-21(24)16-23-11-13-26-14-12-23/h2-10,20H,11-16H2,1H3,(H,22,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.60013  SlogP: 2.52287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691543  Sterimol/B1: 3.10225  Sterimol/B2: 3.60887  Sterimol/B3: 4.28167
  Sterimol/B4: 7.54537  Sterimol/L: 17.3407 
 
 Surface and Volume Properties
  Accessible surface: 606.667  Positive charged surface: 446.064  Negative charged surface: 160.604  Volume: 356.375
  Hydrophobic surface: 558.24  Hydrophilic surface: 48.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03026522
PUBCHEM-ZINC03628045