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ASINEX-ZINC04620747

 MMsINC code: MMs00356595
Type: Neutral
Formula: C22H23ClN4O2
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C22H23ClN4O2/c1-14(28)15-2-5-18(6-3-15)24-21(29)13-27-10-8-16(9-11-27)22-25-19-7-4-17(23)12-20(19)26-22/h2-7,12,16H,8-11,13H2,1H3,(H,24,29)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.905 g/mol  logS: -5.03925  SlogP: 4.237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247523  Sterimol/B1: 2.043  Sterimol/B2: 3.10132  Sterimol/B3: 3.37526
  Sterimol/B4: 8.04962  Sterimol/L: 22.4072 
 
 Surface and Volume Properties
  Accessible surface: 698.879  Positive charged surface: 417.018  Negative charged surface: 281.861  Volume: 381.875
  Hydrophobic surface: 583.001  Hydrophilic surface: 115.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00356596
ASINEX-ZINC04620747