PUBCHEM-ZINC04762328

MMsINC code: MMs03167700

• Type: Ionized
• Formula: C₄H₁₁N₂O+
• SMILES: O=C(N)C([NH3+])CC
• InChI: InChI=1/C4H10N2O/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H2,6,7)/p+1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=10.2294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.145 g/mol
• logS: -0.06505
• SlogP: -1.5078
• Reactive groups: 0

Topological Properties

• Globularity: 0.147652
• Sterimol/B1: 2.49778
• Sterimol/B2: 2.86412
• Sterimol/B3: 3.00231
• Sterimol/B4: 4.40613
• Sterimol/L: 8.77155

Surface and Volume Properties

• Accessible surface: 284.999
• Positive charged surface: 219.457
• Negative charged surface: 65.5418
• Volume: 110.25
• Hydrophobic surface: 103.533
• Hydrophilic surface: 181.466

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1