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ASINEX-ZINC04890471

 MMsINC code: MMs00395710
Type: Neutral
Formula: C20H25ClN4O2
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)NC1CCCCC1
InChI:   InChI=1/C20H25ClN4O2/c21-16-10-8-14(9-11-16)18-23-19(27-24-18)15-5-4-12-25(13-15)20(26)22-17-6-2-1-3-7-17/h8-11,15,17H,1-7,12-13H2,(H,22,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.899 g/mol  logS: -5.75893  SlogP: 4.6117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481597  Sterimol/B1: 2.49293  Sterimol/B2: 4.0557  Sterimol/B3: 4.84312
  Sterimol/B4: 6.00724  Sterimol/L: 21.4445 
 
 Surface and Volume Properties
  Accessible surface: 672.046  Positive charged surface: 426.874  Negative charged surface: 245.172  Volume: 364.5
  Hydrophobic surface: 594.749  Hydrophilic surface: 77.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.