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CHEMBRIDGE-ZINC04670914

 MMsINC code: MMs00775675
Type: Neutral
Formula: C21H27ClN2O4
SMILES:   Clc1cc(OCC(=O)NCCc2ccccc2)c(OCC)cc1CNCCO
InChI:   InChI=1/C21H27ClN2O4/c1-2-27-19-12-17(14-23-10-11-25)18(22)13-20(19)28-15-21(26)24-9-8-16-6-4-3-5-7-16/h3-7,12-13,23,25H,2,8-11,14-15H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.91 g/mol  logS: -4.08704  SlogP: 2.82467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033369  Sterimol/B1: 2.23319  Sterimol/B2: 3.42704  Sterimol/B3: 4.08394
  Sterimol/B4: 10.4281  Sterimol/L: 22.6368 
 
 Surface and Volume Properties
  Accessible surface: 755.324  Positive charged surface: 512.148  Negative charged surface: 243.176  Volume: 391.875
  Hydrophobic surface: 598.529  Hydrophilic surface: 156.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00775676
CHEMBRIDGE-ZINC04670914