ENAMINE-ZINC01688937

MMsINC code: MMs01243390

• Type: Tautomer
• Formula: C₄H₁₄N₂+2
• SMILES: [NH2+]([NH3+])CCCC
• InChI: InChI=1/C4H14N2/c1-2-3-4-6-5/h2-4,6H2,1,5H3/q+2

Potential Energy
Epot(MMFF94)=72.1993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.17 g/mol
• logS: -0.25725
• SlogP: -1.4932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0806735
• Sterimol/B1: 2.28422
• Sterimol/B2: 2.38339
• Sterimol/B3: 2.38502
• Sterimol/B4: 2.91795
• Sterimol/L: 10.6108

Surface and Volume Properties

• Accessible surface: 301.726
• Positive charged surface: 270.349
• Negative charged surface: 31.3766
• Volume: 112.75
• Hydrophobic surface: 162.409
• Hydrophilic surface: 139.317

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