NCID-ZINC02032150

MMsINC code: MMs02378581

• Type: Ionized
• Formula: C₆H₁₇N₂O₂+
• SMILES: OCC([NH3+])CC(N)CCO
• InChI: InChI=1/C6H16N2O2/c7-5(1-2-9)3-6(8)4-10/h5-6,9-10H,1-4,7-8H2/p+1/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=-2.54349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.214 g/mol
• logS: 1.05267
• SlogP: -2.311
• Reactive groups: 0

Topological Properties

• Globularity: 0.0840894
• Sterimol/B1: 2.58138
• Sterimol/B2: 2.62431
• Sterimol/B3: 3.09465
• Sterimol/B4: 4.10523
• Sterimol/L: 12.5199

Surface and Volume Properties

• Accessible surface: 356.918
• Positive charged surface: 305.42
• Negative charged surface: 51.498
• Volume: 156
• Hydrophobic surface: 172.751
• Hydrophilic surface: 184.167

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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