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ASINEX-ZINC04861741

 MMsINC code: MMs00388365
Type: Neutral
Formula: C23H27ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(C(=O)Nc1c(cccc1C)C)C
InChI:   InChI=1/C23H27ClN4O/c1-14-5-4-6-15(2)21(14)27-23(29)16(3)28-11-9-17(10-12-28)22-25-19-8-7-18(24)13-20(19)26-22/h4-8,13,16-17H,9-12H2,1-3H3,(H,25,26)(H,27,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.949 g/mol  logS: -5.37513  SlogP: 5.03974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558864  Sterimol/B1: 2.19538  Sterimol/B2: 3.09137  Sterimol/B3: 5.57205
  Sterimol/B4: 7.02216  Sterimol/L: 20.7751 
 
 Surface and Volume Properties
  Accessible surface: 684.267  Positive charged surface: 407.918  Negative charged surface: 276.349  Volume: 396.625
  Hydrophobic surface: 610.482  Hydrophilic surface: 73.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00388366
ASINEX-ZINC04861741