ACROSORGANICS-ZINC01759094

MMsINC code: MMs00011892

• Type: Ionized
• Formula: C₄H₁₃N₂+
• SMILES: [NH3+]CC(N)(C)C
• InChI: InChI=1/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=5.59091 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 89.162 g/mol
• logS: 0.39671
• SlogP: -1.0344
• Reactive groups: 0

Topological Properties

• Globularity: 0.456333
• Sterimol/B1: 2.55929
• Sterimol/B2: 2.85972
• Sterimol/B3: 3.84752
• Sterimol/B4: 4.42224
• Sterimol/L: 8.09221

Surface and Volume Properties

• Accessible surface: 274.408
• Positive charged surface: 235.333
• Negative charged surface: 39.0749
• Volume: 107.875
• Hydrophobic surface: 128.613
• Hydrophilic surface: 145.795

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