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CHEMDIV-ZINC06941306

 MMsINC code: MMs01066220
Type: Neutral
Formula: C20H25ClN6
SMILES:   Clc1cc(Nc2nc(nc3n(ncc23)C)N2CC(CC(C2)C)C)ccc1C
InChI:   InChI=1/C20H25ClN6/c1-12-7-13(2)11-27(10-12)20-24-18(16-9-22-26(4)19(16)25-20)23-15-6-5-14(3)17(21)8-15/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,23,24,25)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.915 g/mol  logS: -5.74215  SlogP: 4.91022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649645  Sterimol/B1: 2.94144  Sterimol/B2: 3.72052  Sterimol/B3: 6.05967
  Sterimol/B4: 6.94054  Sterimol/L: 15.1408 
 
 Surface and Volume Properties
  Accessible surface: 632.752  Positive charged surface: 439.58  Negative charged surface: 187.584  Volume: 370.75
  Hydrophobic surface: 535.716  Hydrophilic surface: 97.036
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.