ASINEX-ZINC02524906

MMsINC code: MMs00274372

• Type: Tautomer
• Formula: C₈H₂₀N₂+2
• SMILES: [NH3+]C1CC[NH+](CC1)C(C)C
• InChI: InChI=1/C8H18N2/c1-7(2)10-5-3-8(9)4-6-10/h7-8H,3-6,9H2,1-2H3/p+2

Potential Energy
Epot(MMFF94)=24.4228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.262 g/mol
• logS: -0.33781
• SlogP: -1.316
• Reactive groups: 0

Topological Properties

• Globularity: 0.105417
• Sterimol/B1: 2.39013
• Sterimol/B2: 2.56996
• Sterimol/B3: 3.12364
• Sterimol/B4: 4.88504
• Sterimol/L: 10.9937

Surface and Volume Properties

• Accessible surface: 360.905
• Positive charged surface: 315.553
• Negative charged surface: 45.3526
• Volume: 174.375
• Hydrophobic surface: 241.514
• Hydrophilic surface: 119.391

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