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IBS-ZINC02370225

 MMsINC code: MMs01845699
Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccc(cc1)CC)CCC2
InChI:   InChI=1/C22H22ClN3O2/c1-2-14-4-10-17(11-5-14)26-21(27)18-19(15-6-8-16(23)9-7-15)24-12-3-13-25(24)20(18)22(26)28/h4-11,18-20H,2-3,12-13H2,1H3/t18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -5.19821  SlogP: 3.53347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586257  Sterimol/B1: 3.36969  Sterimol/B2: 3.69184  Sterimol/B3: 5.45812
  Sterimol/B4: 6.25478  Sterimol/L: 18.5607 
 
 Surface and Volume Properties
  Accessible surface: 632.902  Positive charged surface: 361.096  Negative charged surface: 271.806  Volume: 368.875
  Hydrophobic surface: 541.701  Hydrophilic surface: 91.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.