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CHEMDIV-ZINC04793200

 MMsINC code: MMs00956769
Type: Neutral
Formula: C28H26ClN3O3
SMILES:   Clc1cc(OC)c(NC(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c(n(c2)C)cccc3)
cc1C
InChI:   InChI=1/C28H26ClN3O3/c1-16-13-22(24(35-4)14-21(16)29)30-27(33)25-18-10-5-6-11-19(18)28(34)32(3)26(25)20-15-31(2)23-12-8-7-9-17(20)23/h5-15,25-26H,1-4H3,(H,30,33)/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.987 g/mol  logS: -6.37683  SlogP: 6.15262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170369  Sterimol/B1: 2.21373  Sterimol/B2: 4.8325  Sterimol/B3: 5.38939
  Sterimol/B4: 10.1242  Sterimol/L: 18.0106 
 
 Surface and Volume Properties
  Accessible surface: 755.214  Positive charged surface: 482.761  Negative charged surface: 269.234  Volume: 458.875
  Hydrophobic surface: 705.771  Hydrophilic surface: 49.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.