NCID-ZINC01726574

MMsINC code: MMs02350287

• Type: Neutral
• Formula: C₁₂H₂₈N₂
• SMILES: N(CCCCCCNCCC)CCC
• InChI: InChI=1/C12H28N2/c1-3-9-13-11-7-5-6-8-12-14-10-4-2/h13-14H,3-12H2,1-2H3

Potential Energy
Epot(MMFF94)=-10.2766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.37 g/mol
• logS: -0.98946
• SlogP: 2.546
• Reactive groups: 0

Topological Properties

• Globularity: 0.0171175
• Sterimol/B1: 2.5709
• Sterimol/B2: 2.60365
• Sterimol/B3: 2.62718
• Sterimol/B4: 3.05891
• Sterimol/L: 20.7857

Surface and Volume Properties

• Accessible surface: 540.599
• Positive charged surface: 459.756
• Negative charged surface: 80.843
• Volume: 253
• Hydrophobic surface: 456.738
• Hydrophilic surface: 83.861

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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