PUBCHEM-ZINC05964834

MMsINC code: MMs03465214

• Type: Neutral
• Formula: C₇H₁₆N₂-2
• SMILES: [NH-]CC(CC)(CC)C[NH-]
• InChI: InChI=1/C7H16N2/c1-3-7(4-2,5-8)6-9/h8-9H,3-6H2,1-2H3/q-2

Potential Energy
Epot(MMFF94)=71.0654 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.219 g/mol
• logS: -0.65779
• SlogP: 1.3586
• Reactive groups: 0

Topological Properties

• Globularity: 0.389519
• Sterimol/B1: 2.11478
• Sterimol/B2: 2.95817
• Sterimol/B3: 3.36648
• Sterimol/B4: 5.57852
• Sterimol/L: 7.8756

Surface and Volume Properties

• Accessible surface: 324.141
• Positive charged surface: 225.02
• Negative charged surface: 99.1217
• Volume: 150.875
• Hydrophobic surface: 190.677
• Hydrophilic surface: 133.464

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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