OAKWOOD-ZINC04290710

MMsINC code: MMs02551333

• Type: Neutral
• Formula: C₁₁H₂₆N₂
• SMILES: N(C(C)(C)C)CCNCCCCC
• InChI: InChI=1/C11H26N2/c1-5-6-7-8-12-9-10-13-11(2,3)4/h12-13H,5-10H2,1-4H3

Potential Energy
Epot(MMFF94)=14.4692 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.343 g/mol
• logS: -1.66547
• SlogP: 2.1543
• Reactive groups: 0

Topological Properties

• Globularity: 0.0444304
• Sterimol/B1: 3.16173
• Sterimol/B2: 3.46149
• Sterimol/B3: 3.48118
• Sterimol/B4: 3.59666
• Sterimol/L: 17.0269

Surface and Volume Properties

• Accessible surface: 484.389
• Positive charged surface: 386.159
• Negative charged surface: 98.2302
• Volume: 232.375
• Hydrophobic surface: 374.175
• Hydrophilic surface: 110.214

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