ASINEX-ZINC02005415

MMsINC code: MMs00260488

• Type: Tautomer
• Formula: C₈H₂₀N₂+2
• SMILES: [NH3+]CC[NH+]1CCCCCC1
• InChI: InChI=1/C8H18N2/c9-5-8-10-6-3-1-2-4-7-10/h1-9H2/p+2

Potential Energy
Epot(MMFF94)=52.5465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.262 g/mol
• logS: -0.08693
• SlogP: -1.3128
• Reactive groups: 0

Topological Properties

• Globularity: 0.139373
• Sterimol/B1: 2.79872
• Sterimol/B2: 3.29936
• Sterimol/B3: 3.33742
• Sterimol/B4: 4.7736
• Sterimol/L: 11.1683

Surface and Volume Properties

• Accessible surface: 364.202
• Positive charged surface: 336.312
• Negative charged surface: 27.8904
• Volume: 172.5
• Hydrophobic surface: 260.535
• Hydrophilic surface: 103.667

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