PUBCHEM-ZINC03801132

MMsINC code: MMs03076682

• Type: Neutral
• Formula: C₈H₁₈N₂
• SMILES: NC1CCCCCCC1N
• InChI: InChI=1/C8H18N2/c9-7-5-3-1-2-4-6-8(7)10/h7-8H,1-6,9-10H2/t7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=77.9006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.246 g/mol
• logS: -0.95962
• SlogP: 0.9952
• Reactive groups: 0

Topological Properties

• Globularity: 0.29687
• Sterimol/B1: 3.00592
• Sterimol/B2: 3.26189
• Sterimol/B3: 3.2654
• Sterimol/B4: 4.81974
• Sterimol/L: 9.14935

Surface and Volume Properties

• Accessible surface: 329.705
• Positive charged surface: 266.111
• Negative charged surface: 63.5941
• Volume: 158
• Hydrophobic surface: 227.494
• Hydrophilic surface: 102.211

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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