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ASINEX-ZINC00173721

 MMsINC code: MMs00084247
Type: Ionized
Formula: C15H29N3O+2
SMILES:   Oc1c(cc(nc1C(C)(C)C)C[NH+](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+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.417 g/mol  logS: -0.53053  SlogP: -0.0935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138531  Sterimol/B1: 2.37259  Sterimol/B2: 2.55951  Sterimol/B3: 5.00149
  Sterimol/B4: 8.51814  Sterimol/L: 13.8617 
 
 Surface and Volume Properties
  Accessible surface: 539.157  Positive charged surface: 479.366  Negative charged surface: 59.7913  Volume: 301.875
  Hydrophobic surface: 380.717  Hydrophilic surface: 158.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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