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CHEMDIV-ZINC04917749

 MMsINC code: MMs00966715
Type: Neutral
Formula: C23H23ClN4O2
SMILES:   Clc1cc(ccc1)Cn1c2c(C=NN(CC(=O)NC(CC)C)C2=O)c2c1cccc2
InChI:   InChI=1/C23H23ClN4O2/c1-3-15(2)26-21(29)14-28-23(30)22-19(12-25-28)18-9-4-5-10-20(18)27(22)13-16-7-6-8-17(24)11-16/h4-12,15H,3,13-14H2,1-2H3,(H,26,29)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.916 g/mol  logS: -5.65444  SlogP: 4.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782697  Sterimol/B1: 3.13825  Sterimol/B2: 5.16076  Sterimol/B3: 5.33555
  Sterimol/B4: 7.60072  Sterimol/L: 17.2946 
 
 Surface and Volume Properties
  Accessible surface: 696.41  Positive charged surface: 393.339  Negative charged surface: 297.22  Volume: 398.5
  Hydrophobic surface: 547.669  Hydrophilic surface: 148.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.