NCID-ZINC01671483

MMsINC code: MMs02307488

• Type: Neutral
• Formula: C₈H₁₈N₂
• SMILES: NCCN1C(CCC1C)C
• InChI: InChI=1/C8H18N2/c1-7-3-4-8(2)10(7)6-5-9/h7-8H,3-6,9H2,1-2H3/t7-,8+

Potential Energy
Epot(MMFF94)=21.8037 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.246 g/mol
• logS: -0.38659
• SlogP: 0.8179
• Reactive groups: 0

Topological Properties

• Globularity: 0.162423
• Sterimol/B1: 2.47299
• Sterimol/B2: 2.48972
• Sterimol/B3: 3.68497
• Sterimol/B4: 6.65969
• Sterimol/L: 10.5052

Surface and Volume Properties

• Accessible surface: 354.114
• Positive charged surface: 287.556
• Negative charged surface: 66.5579
• Volume: 166.875
• Hydrophobic surface: 249.275
• Hydrophilic surface: 104.839

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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