ASINEX-ZINC00279386

MMsINC code: MMs00106815

• Type: Neutral
• Formula: C₈H₁₈N₂
• SMILES: NCCN1CC(CCC1)C
• InChI: InChI=1/C8H18N2/c1-8-3-2-5-10(7-8)6-4-9/h8H,2-7,9H2,1H3/t8-/m1/s1

Potential Energy
Epot(MMFF94)=15.0775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.246 g/mol
• logS: -0.13571
• SlogP: 0.677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0954075
• Sterimol/B1: 2.47879
• Sterimol/B2: 2.95864
• Sterimol/B3: 3.00013
• Sterimol/B4: 5.58187
• Sterimol/L: 11.8255

Surface and Volume Properties

• Accessible surface: 363.136
• Positive charged surface: 311.789
• Negative charged surface: 51.347
• Volume: 165.75
• Hydrophobic surface: 273.427
• Hydrophilic surface: 89.709

Pharmacophoric Properties

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