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ASINEX-ZINC04861738

 MMsINC code: MMs00388359
Type: Neutral
Formula: C23H27ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1c(cccc1C)CC
InChI:   InChI=1/C23H27ClN4O/c1-3-16-6-4-5-15(2)22(16)27-21(29)14-28-11-9-17(10-12-28)23-25-19-8-7-18(24)13-20(19)26-23/h4-8,13,17H,3,9-12,14H2,1-2H3,(H,25,26)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.949 g/mol  logS: -5.56314  SlogP: 4.90519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956124  Sterimol/B1: 2.30468  Sterimol/B2: 2.50409  Sterimol/B3: 6.37686
  Sterimol/B4: 6.88828  Sterimol/L: 20.7549 
 
 Surface and Volume Properties
  Accessible surface: 698.903  Positive charged surface: 426.83  Negative charged surface: 272.073  Volume: 400.5
  Hydrophobic surface: 616.979  Hydrophilic surface: 81.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00388360
ASINEX-ZINC04861738