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ASINEX-ZINC04861763

 MMsINC code: MMs00388410
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9693 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: 0.0309764  Sterimol/B1: 2.42259  Sterimol/B2: 3.14962  Sterimol/B3: 3.566
  Sterimol/B4: 6.56095  Sterimol/L: 21.122 
 
 Surface and Volume Properties
  Accessible surface: 652.577  Positive charged surface: 442.94  Negative charged surface: 209.636  Volume: 362.875
  Hydrophobic surface: 568.918  Hydrophilic surface: 83.659
 
 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


MMs00388411
ASINEX-ZINC04861763