ACROSORGANICS-ZINC01689691

MMsINC code: MMs00011011

• Type: Tautomer
• Formula: C₄H₁₄N₂+2
• SMILES: [NH2+]([NH3+])C(C)(C)C
• InChI: InChI=1/C4H14N2/c1-4(2,3)6-5/h6H2,1-3,5H3/q+2

Potential Energy
Epot(MMFF94)=85.7448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.17 g/mol
• logS: -0.19468
• SlogP: -1.4948
• Reactive groups: 0

Topological Properties

• Globularity: 0.55926
• Sterimol/B1: 2.23827
• Sterimol/B2: 2.38672
• Sterimol/B3: 3.96296
• Sterimol/B4: 4.92262
• Sterimol/L: 8.18149

Surface and Volume Properties

• Accessible surface: 279.381
• Positive charged surface: 231.27
• Negative charged surface: 48.111
• Volume: 111.75
• Hydrophobic surface: 139.25
• Hydrophilic surface: 140.131

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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