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CHEMDIV-ZINC04921078

 MMsINC code: MMs00967775
Type: Neutral
Formula: C20H22ClN3O
SMILES:   Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(N(C)C)cc2)ccc1
InChI:   InChI=1/C20H22ClN3O/c1-22(2)16-10-8-14(9-11-16)19-23-12-4-7-18(23)20(25)24(19)17-6-3-5-15(21)13-17/h3,5-6,8-11,13,18-19H,4,7,12H2,1-2H3/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.869 g/mol  logS: -4.39042  SlogP: 4.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115839  Sterimol/B1: 3.17089  Sterimol/B2: 5.26361  Sterimol/B3: 5.85501
  Sterimol/B4: 6.4181  Sterimol/L: 14.0581 
 
 Surface and Volume Properties
  Accessible surface: 591.934  Positive charged surface: 382.101  Negative charged surface: 209.832  Volume: 340.625
  Hydrophobic surface: 564.666  Hydrophilic surface: 27.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.