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COMGENEX-ZINC06683031

 MMsINC code: MMs01181188
Type: Tautomer
Formula: C20H25ClN4O3
SMILES:   Clc1cn(nc1CN(C(=O)c1cc2CCOc2cc1)CCN1CCOCC1)C
InChI:   InChI=1/C20H25ClN4O3/c1-23-13-17(21)18(22-23)14-25(6-5-24-7-10-27-11-8-24)20(26)16-2-3-19-15(12-16)4-9-28-19/h2-3,12-13H,4-11,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.898 g/mol  logS: -2.8338  SlogP: 2.60857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162709  Sterimol/B1: 2.11447  Sterimol/B2: 3.36043  Sterimol/B3: 6.08308
  Sterimol/B4: 11.1616  Sterimol/L: 15.2286 
 
 Surface and Volume Properties
  Accessible surface: 658.39  Positive charged surface: 486.87  Negative charged surface: 171.52  Volume: 376.75
  Hydrophobic surface: 573.161  Hydrophilic surface: 85.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01181187
COMGENEX-ZINC06683031