ASINEX-ZINC06677810

MMsINC code: MMs00442207

• Type: Neutral
• Formula: C₈H₂₀N₂+2
• SMILES: [NH3+]CC1[NH+](CCCC1)CC
• InChI: InChI=1/C8H18N2/c1-2-10-6-4-3-5-8(10)7-9/h8H,2-7,9H2,1H3/p+2/t8-/m0/s1

Potential Energy
Epot(MMFF94)=48.3414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.262 g/mol
• logS: -0.21237
• SlogP: -1.3144
• Reactive groups: 0

Topological Properties

• Globularity: 0.242795
• Sterimol/B1: 2.7732
• Sterimol/B2: 3.37313
• Sterimol/B3: 3.49476
• Sterimol/B4: 6.00631
• Sterimol/L: 10.2417

Surface and Volume Properties

• Accessible surface: 359.226
• Positive charged surface: 318.31
• Negative charged surface: 40.9153
• Volume: 173
• Hydrophobic surface: 258.568
• Hydrophilic surface: 100.658

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1