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CHEMBRIDGE-ZINC02836983

 MMsINC code: MMs00723126
Type: Neutral
Formula: C22H28N2O3
SMILES:   O1CCN(CC1)Cc1ccc(NC(=O)c2ccc(OCCCC)cc2)cc1
InChI:   InChI=1/C22H28N2O3/c1-2-3-14-27-21-10-6-19(7-11-21)22(25)23-20-8-4-18(5-9-20)17-24-12-15-26-16-13-24/h4-11H,2-3,12-17H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -4.61238  SlogP: 4.2164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188382  Sterimol/B1: 3.42615  Sterimol/B2: 3.51245  Sterimol/B3: 3.70631
  Sterimol/B4: 6.39779  Sterimol/L: 23.4812 
 
 Surface and Volume Properties
  Accessible surface: 703.548  Positive charged surface: 510.572  Negative charged surface: 192.976  Volume: 376.5
  Hydrophobic surface: 615.621  Hydrophilic surface: 87.927
 
 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


MMs00723127
CHEMBRIDGE-ZINC02836983