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ASINEX-ZINC00173721

 MMsINC code: MMs00084246
Type: Ionized
Formula: C15H28N3O+
SMILES:   [O-]c1c(cc([nH+]c1C(C)(C)C)CN(C)C)C[NH+](C)C
InChI:   InChI=1/C15H27N3O/c1-15(2,3)14-13(19)11(9-17(4)5)8-12(16-14)10-18(6)7/h8,19H,9-10H2,1-7H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.409 g/mol  logS: -0.79098  SlogP: 1.1809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137555  Sterimol/B1: 3.43343  Sterimol/B2: 3.51215  Sterimol/B3: 3.84466
  Sterimol/B4: 7.3198  Sterimol/L: 13.7465 
 
 Surface and Volume Properties
  Accessible surface: 537.417  Positive charged surface: 469.284  Negative charged surface: 68.1337  Volume: 297.25
  Hydrophobic surface: 420.586  Hydrophilic surface: 116.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 2
  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:


MMs00084245
ASINEX-ZINC00173721