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CHEMDIV-ZINC04768023

 MMsINC code: MMs00953126
Type: Neutral
Formula: C26H23ClN4O
SMILES:   Clc1ccccc1C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccc(cc1C)C)cccc3
InChI:   InChI=1/C26H23ClN4O/c1-15-12-13-20(16(2)14-15)29-25(32)23-17(3)28-26-30-21-10-6-7-11-22(21)31(26)24(23)18-8-4-5-9-19(18)27/h4-14,24H,1-3H3,(H,28,30)(H,29,32)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.95 g/mol  logS: -7.96696  SlogP: 6.32964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141822  Sterimol/B1: 3.07609  Sterimol/B2: 5.41743  Sterimol/B3: 5.78943
  Sterimol/B4: 6.5149  Sterimol/L: 18.5572 
 
 Surface and Volume Properties
  Accessible surface: 682.39  Positive charged surface: 362.869  Negative charged surface: 319.521  Volume: 418.125
  Hydrophobic surface: 606.451  Hydrophilic surface: 75.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.