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CHEMBRIDGE-ZINC04223017

 MMsINC code: MMs00766426
Type: Neutral
Formula: C21H34ClN3O4
SMILES:   Clc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)CNCCCN1CCOCC1
InChI:   InChI=1/C21H34ClN3O4/c1-21(2,3)24-19(26)15-29-20-17(22)12-16(13-18(20)27-4)14-23-6-5-7-25-8-10-28-11-9-25/h12-13,23H,5-11,14-15H2,1-4H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.973 g/mol  logS: -3.50577  SlogP: 2.7204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347766  Sterimol/B1: 2.30975  Sterimol/B2: 4.74054  Sterimol/B3: 5.16705
  Sterimol/B4: 5.7125  Sterimol/L: 24.1894 
 
 Surface and Volume Properties
  Accessible surface: 781.318  Positive charged surface: 598.548  Negative charged surface: 182.769  Volume: 422.25
  Hydrophobic surface: 648.248  Hydrophilic surface: 133.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00766427
CHEMBRIDGE-ZINC04223017