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IBS-ZINC02198355

 MMsINC code: MMs01799649
Type: Neutral
Formula: C26H21Cl2N3O3
SMILES:   Clc1cc(ccc1Cl)C1N(CCc2ccc(OC)cc2)C(=O)c2n[nH]c(c12)-c1ccccc1
O
InChI:   InChI=1/C26H21Cl2N3O3/c1-34-17-9-6-15(7-10-17)12-13-31-25(16-8-11-19(27)20(28)14-16)22-23(29-30-24(22)26(31)33)18-4-2-3-5-21(18)32/h2-11,14,25,32H,12-13H2,1H3,(H,29,30)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=154.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.378 g/mol  logS: -7.28584  SlogP: 5.98107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837036  Sterimol/B1: 3.80491  Sterimol/B2: 5.34468  Sterimol/B3: 6.22527
  Sterimol/B4: 6.65842  Sterimol/L: 19.5763 
 
 Surface and Volume Properties
  Accessible surface: 729.342  Positive charged surface: 393.542  Negative charged surface: 335.8  Volume: 437.25
  Hydrophobic surface: 573.674  Hydrophilic surface: 155.668
 
 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.