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IBS-ZINC02441326

 MMsINC code: MMs01865551
Type: Neutral
Formula: C26H22ClN3O3
SMILES:   Clc1cc(ccc1)C1N(CCc2ccc(OC)cc2)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C26H22ClN3O3/c1-33-19-11-9-16(10-12-19)13-14-30-25(17-5-4-6-18(27)15-17)22-23(28-29-24(22)26(30)32)20-7-2-3-8-21(20)31/h2-12,15,25,31H,13-14H2,1H3,(H,28,29)/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=143.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.933 g/mol  logS: -6.55155  SlogP: 5.32767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100793  Sterimol/B1: 4.18337  Sterimol/B2: 5.37087  Sterimol/B3: 5.73702
  Sterimol/B4: 6.12762  Sterimol/L: 19.5318 
 
 Surface and Volume Properties
  Accessible surface: 716.924  Positive charged surface: 413.691  Negative charged surface: 303.233  Volume: 426
  Hydrophobic surface: 580.421  Hydrophilic surface: 136.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.