PUBCHEM-ZINC01850556

MMsINC code: MMs02825580

• Type: Neutral
• Formula: C₈H₂₀N₂
• SMILES: N(C(CCNCC)C)CC
• InChI: InChI=1/C8H20N2/c1-4-9-7-6-8(3)10-5-2/h8-10H,4-7H2,1-3H3/t8-/m0/s1

Potential Energy
Epot(MMFF94)=-4.646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.262 g/mol
• logS: -0.30782
• SlogP: 0.984
• Reactive groups: 0

Topological Properties

• Globularity: 0.0674729
• Sterimol/B1: 2.65633
• Sterimol/B2: 3.03858
• Sterimol/B3: 3.85009
• Sterimol/B4: 4.99653
• Sterimol/L: 12.5625

Surface and Volume Properties

• Accessible surface: 405.451
• Positive charged surface: 325.131
• Negative charged surface: 80.32
• Volume: 177.5
• Hydrophobic surface: 310.222
• Hydrophilic surface: 95.229

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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