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PUBCHEM-ZINC04760866

 MMsINC code: MMs03167205
Type: Ionized
Formula: C11H24N3O2+
SMILES:   O=C(N)C(NC(=O)C([NH3+])C(C)C)CC(C)C
InChI:   InChI=1/C11H23N3O2/c1-6(2)5-8(10(13)15)14-11(16)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H2,13,15)(H,14,16)/p+1/t8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.332 g/mol  logS: -1.99881  SlogP: -0.7309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107092  Sterimol/B1: 2.53144  Sterimol/B2: 2.53882  Sterimol/B3: 4.54926
  Sterimol/B4: 7.39311  Sterimol/L: 13.0458 
 
 Surface and Volume Properties
  Accessible surface: 476.765  Positive charged surface: 356.102  Negative charged surface: 120.663  Volume: 247.25
  Hydrophobic surface: 239.561  Hydrophilic surface: 237.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03167204
PUBCHEM-ZINC04760866