BACHEM-ZINC02561039

MMsINC code: MMs00484131

• Type: Ionized
• Formula: C₄H₁₁N₂O+
• SMILES: O=C(N(C)C)C[NH3+]
• InChI: InChI=1/C4H10N2O/c1-6(2)4(7)3-5/h3,5H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=15.6162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.145 g/mol
• logS: 0.67591
• SlogP: -1.6835
• Reactive groups: 0

Topological Properties

• Globularity: 0.08116
• Sterimol/B1: 2.38815
• Sterimol/B2: 2.38898
• Sterimol/B3: 2.52127
• Sterimol/B4: 4.51347
• Sterimol/L: 9.06391

Surface and Volume Properties

• Accessible surface: 292.215
• Positive charged surface: 268.006
• Negative charged surface: 24.2088
• Volume: 113.875
• Hydrophobic surface: 177.33
• Hydrophilic surface: 114.885

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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