ASINEX-ZINC02005415

MMsINC code: MMs00260489

• Type: Ionized
• Formula: C₈H₁₉N₂+
• SMILES: [NH+]1(CCCCCC1)CCN
• InChI: InChI=1/C8H18N2/c9-5-8-10-6-3-1-2-4-7-10/h1-9H2/p+1

Potential Energy
Epot(MMFF94)=27.9368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.254 g/mol
• logS: -0.11132
• SlogP: -0.596
• Reactive groups: 0

Topological Properties

• Globularity: 0.141992
• Sterimol/B1: 2.40072
• Sterimol/B2: 3.19592
• Sterimol/B3: 3.89636
• Sterimol/B4: 4.88422
• Sterimol/L: 11.1422

Surface and Volume Properties

• Accessible surface: 363.776
• Positive charged surface: 321.135
• Negative charged surface: 42.6412
• Volume: 168.875
• Hydrophobic surface: 278.796
• Hydrophilic surface: 84.98

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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