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CHEMDIV-ZINC04687009

 MMsINC code: MMs00942133
Type: Neutral
Formula: C21H29ClN2O2
SMILES:   Clc1ccccc1CN1C(CCC1=O)(C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C21H29ClN2O2/c1-14-7-6-10-18(15(14)2)23-20(26)21(3)12-11-19(25)24(21)13-16-8-4-5-9-17(16)22/h4-5,8-9,14-15,18H,6-7,10-13H2,1-3H3,(H,23,26)/t14-,15-,18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.928 g/mol  logS: -5.07975  SlogP: 4.4284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113731  Sterimol/B1: 3.55812  Sterimol/B2: 4.98262  Sterimol/B3: 5.07469
  Sterimol/B4: 5.54474  Sterimol/L: 16.5969 
 
 Surface and Volume Properties
  Accessible surface: 592.716  Positive charged surface: 365.865  Negative charged surface: 226.851  Volume: 369.75
  Hydrophobic surface: 501.879  Hydrophilic surface: 90.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.