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COMGENEX-ZINC06688851

 MMsINC code: MMs01183886
Type: Tautomer
Formula: C19H31N3O3
SMILES:   O1C(OCC1CN(C(=O)C1CCCCCC1)Cc1nccn1C)(C)C
InChI:   InChI=1/C19H31N3O3/c1-19(2)24-14-16(25-19)12-22(13-17-20-10-11-21(17)3)18(23)15-8-6-4-5-7-9-15/h10-11,15-16H,4-9,12-14H2,1-3H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -3.26931  SlogP: 3.4962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102352  Sterimol/B1: 2.48023  Sterimol/B2: 3.71993  Sterimol/B3: 4.66199
  Sterimol/B4: 8.90942  Sterimol/L: 14.2558 
 
 Surface and Volume Properties
  Accessible surface: 594.715  Positive charged surface: 471.421  Negative charged surface: 123.293  Volume: 357
  Hydrophobic surface: 499.66  Hydrophilic surface: 95.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01183885
COMGENEX-ZINC06688851