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CHEMDIV-ZINC06806791

 MMsINC code: MMs01034242
Type: Neutral
Formula: C22H29ClN2O2
SMILES:   Clc1ccc(cc1)Cn1c(C)c(CNC2CCCCC2C)c(C(O)=O)c1C
InChI:   InChI=1/C22H29ClN2O2/c1-14-6-4-5-7-20(14)24-12-19-15(2)25(16(3)21(19)22(26)27)13-17-8-10-18(23)11-9-17/h8-11,14,20,24H,4-7,12-13H2,1-3H3,(H,26,27)/t14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.939 g/mol  logS: -4.23389  SlogP: 5.70594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890091  Sterimol/B1: 2.56467  Sterimol/B2: 3.65921  Sterimol/B3: 5.06832
  Sterimol/B4: 7.60598  Sterimol/L: 18.4178 
 
 Surface and Volume Properties
  Accessible surface: 655.144  Positive charged surface: 388.54  Negative charged surface: 266.604  Volume: 386.25
  Hydrophobic surface: 531.116  Hydrophilic surface: 124.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.