ASINEX-ZINC01698304

MMsINC code: MMs00255802

• Type: Tautomer
• Formula: C₇H₁₈N₂+2
• SMILES: [NH3+]CC1CC[NH+](CC1)C
• InChI: InChI=1/C7H16N2/c1-9-4-2-7(6-8)3-5-9/h7H,2-6,8H2,1H3/p+2

Potential Energy
Epot(MMFF94)=22.362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: 0.24028
• SlogP: -1.847
• Reactive groups: 0

Topological Properties

• Globularity: 0.110807
• Sterimol/B1: 2.83832
• Sterimol/B2: 2.91994
• Sterimol/B3: 3.34334
• Sterimol/B4: 4.14223
• Sterimol/L: 11.0172

Surface and Volume Properties

• Accessible surface: 339.209
• Positive charged surface: 329.876
• Negative charged surface: 9.33349
• Volume: 154.875
• Hydrophobic surface: 219.941
• Hydrophilic surface: 119.268

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