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ASINEX-ZINC04861764

 MMsINC code: MMs00388412
Type: Neutral
Formula: C20H27ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)N1CC(CCC1)C
InChI:   InChI=1/C20H27ClN4O/c1-14-3-2-8-25(12-14)19(26)13-24-9-6-15(7-10-24)20-22-17-5-4-16(21)11-18(17)23-20/h4-5,11,14-15H,2-3,6-10,12-13H2,1H3,(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.916 g/mol  logS: -3.75305  SlogP: 3.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312768  Sterimol/B1: 2.41673  Sterimol/B2: 2.78831  Sterimol/B3: 3.43642
  Sterimol/B4: 6.49188  Sterimol/L: 20.9423 
 
 Surface and Volume Properties
  Accessible surface: 654.335  Positive charged surface: 444.077  Negative charged surface: 210.258  Volume: 363.75
  Hydrophobic surface: 569.75  Hydrophilic surface: 84.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00388413
ASINEX-ZINC04861764