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ASINEX-ZINC01379480

 MMsINC code: MMs00252105
Type: Neutral
Formula: C20H22ClN3O2
SMILES:   Clc1ccc(NC(=O)N2CCCC2C(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C20H22ClN3O2/c21-16-8-10-17(11-9-16)23-20(26)24-14-4-7-18(24)19(25)22-13-12-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,22,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.868 g/mol  logS: -4.61081  SlogP: 3.69517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595709  Sterimol/B1: 2.7468  Sterimol/B2: 4.21426  Sterimol/B3: 5.10886
  Sterimol/B4: 8.48996  Sterimol/L: 17.3954 
 
 Surface and Volume Properties
  Accessible surface: 664.989  Positive charged surface: 388.179  Negative charged surface: 276.81  Volume: 354.5
  Hydrophobic surface: 604.22  Hydrophilic surface: 60.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.