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ENAMINE-ZINC03520365

 MMsINC code: MMs01488454
Type: Neutral
Formula: C21H26ClN3O3
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCC(=O)N2CCC(CC2)C)=O)c1C
InChI:   InChI=1/C21H26ClN3O3/c1-14-8-10-24(11-9-14)19(26)13-28-21(27)20-15(2)23-25(16(20)3)12-17-6-4-5-7-18(17)22/h4-7,14H,8-13H2,1-3H3

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Potential Energy
Epot(MMFF94)=82.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -4.56158  SlogP: 3.88334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081404  Sterimol/B1: 2.23979  Sterimol/B2: 2.27177  Sterimol/B3: 6.63297
  Sterimol/B4: 8.10972  Sterimol/L: 18.5238 
 
 Surface and Volume Properties
  Accessible surface: 697.313  Positive charged surface: 436.738  Negative charged surface: 260.575  Volume: 388.375
  Hydrophobic surface: 590.096  Hydrophilic surface: 107.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.