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CHEMDIV-ZINC04678521

 MMsINC code: MMs00941746
Type: Tautomer
Formula: C20H22ClN3
SMILES:   Clc1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(cc1)C(C)C
InChI:   InChI=1/C20H22ClN3/c1-14(2)16-6-4-15(5-7-16)12-22-20-23-13-19(24(20)3)17-8-10-18(21)11-9-17/h4-11,13-14H,12H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.87 g/mol  logS: -6.68304  SlogP: 6.1016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298749  Sterimol/B1: 3.16138  Sterimol/B2: 3.95296  Sterimol/B3: 4.2549
  Sterimol/B4: 4.63101  Sterimol/L: 20.9023 
 
 Surface and Volume Properties
  Accessible surface: 631.494  Positive charged surface: 388.626  Negative charged surface: 242.867  Volume: 342.5
  Hydrophobic surface: 549.245  Hydrophilic surface: 82.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00941745
CHEMDIV-ZINC04678521