PUBCHEM-ZINC01999060

MMsINC code: MMs02841549

• Type: Neutral
• Formula: C₁₂H₂₈N₂
• SMILES: N(CCCCCCCCN(C)C)(C)C
• InChI: InChI=1/C12H28N2/c1-13(2)11-9-7-5-6-8-10-12-14(3)4/h5-12H2,1-4H3

Potential Energy
Epot(MMFF94)=21.0412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.37 g/mol
• logS: -1.22384
• SlogP: 2.4502
• Reactive groups: 0

Topological Properties

• Globularity: 0.0235991
• Sterimol/B1: 2.63515
• Sterimol/B2: 2.76434
• Sterimol/B3: 3.11204
• Sterimol/B4: 4.29232
• Sterimol/L: 18.2325

Surface and Volume Properties

• Accessible surface: 513.72
• Positive charged surface: 492.215
• Negative charged surface: 21.5051
• Volume: 252
• Hydrophobic surface: 508.103
• Hydrophilic surface: 5.617

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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