PUBCHEM-ZINC01529505

MMsINC code: MMs02812904

• Type: Ionized
• Formula: C₆H₁₅N₂O+
• SMILES: O=C(NCCCC[NH3+])C
• InChI: InChI=1/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=-3.66749 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.199 g/mol
• logS: 0.15902
• SlogP: -0.8554
• Reactive groups: 0

Topological Properties

• Globularity: 0.0396377
• Sterimol/B1: 2.37889
• Sterimol/B2: 2.39011
• Sterimol/B3: 2.41173
• Sterimol/B4: 3.85988
• Sterimol/L: 13.1352

Surface and Volume Properties

• Accessible surface: 361.929
• Positive charged surface: 295.563
• Negative charged surface: 66.3656
• Volume: 145.375
• Hydrophobic surface: 221.997
• Hydrophilic surface: 139.932

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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