NCID-ZINC01620992

MMsINC code: MMs02268955

• Type: Neutral
• Formula: C₈H₁₈N₂
• SMILES: N1CCCCC1CN(C)C
• InChI: InChI=1/C8H18N2/c1-10(2)7-8-5-3-4-6-9-8/h8-9H,3-7H2,1-2H3/t8-/m1/s1

Potential Energy
Epot(MMFF94)=24.1541 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.246 g/mol
• logS: -0.00952
• SlogP: 0.6901
• Reactive groups: 0

Topological Properties

• Globularity: 0.16867
• Sterimol/B1: 2.46669
• Sterimol/B2: 3.29291
• Sterimol/B3: 3.91184
• Sterimol/B4: 4.04012
• Sterimol/L: 10.9981

Surface and Volume Properties

• Accessible surface: 358.88
• Positive charged surface: 331.336
• Negative charged surface: 27.544
• Volume: 168.125
• Hydrophobic surface: 339.332
• Hydrophilic surface: 19.548

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