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CHEMSTAR-ZINC04182014

 MMsINC code: MMs01110924
Type: Neutral
Formula: C23H23ClN4O4
SMILES:   Clc1cc(OC(C(=O)Nc2n(ncc2C(=O)N2CCOCC2)-c2ccccc2)C)ccc1
InChI:   InChI=1/C23H23ClN4O4/c1-16(32-19-9-5-6-17(24)14-19)22(29)26-21-20(23(30)27-10-12-31-13-11-27)15-25-28(21)18-7-3-2-4-8-18/h2-9,14-16H,10-13H2,1H3,(H,26,29)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=172.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.914 g/mol  logS: -5.28998  SlogP: 3.4041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07335  Sterimol/B1: 2.5522  Sterimol/B2: 3.72841  Sterimol/B3: 5.42514
  Sterimol/B4: 9.56921  Sterimol/L: 17.2609 
 
 Surface and Volume Properties
  Accessible surface: 708.125  Positive charged surface: 423.125  Negative charged surface: 285  Volume: 410.375
  Hydrophobic surface: 613.063  Hydrophilic surface: 95.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.