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CHEMBRIDGE-ZINC04657452

 MMsINC code: MMs00774751
Type: Neutral
Formula: C22H29ClN2O3
SMILES:   Clc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)CNC(C)c1ccccc1
InChI:   InChI=1/C22H29ClN2O3/c1-15(17-9-7-6-8-10-17)24-13-16-11-18(23)21(19(12-16)27-5)28-14-20(26)25-22(2,3)4/h6-12,15,24H,13-14H2,1-5H3,(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.938 g/mol  logS: -5.20974  SlogP: 4.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506974  Sterimol/B1: 2.55787  Sterimol/B2: 3.36695  Sterimol/B3: 5.23634
  Sterimol/B4: 7.67402  Sterimol/L: 21.1493 
 
 Surface and Volume Properties
  Accessible surface: 742.015  Positive charged surface: 477.627  Negative charged surface: 264.388  Volume: 400.875
  Hydrophobic surface: 614.585  Hydrophilic surface: 127.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00774752
CHEMBRIDGE-ZINC04657452