PUBCHEM-ZINC05964830

MMsINC code: MMs03465208

• Type: Ionized
• Formula: C₆H₁₇N₂+
• SMILES: [NH3+]CC(CC)(CN)C
• InChI: InChI=1/C6H16N2/c1-3-6(2,4-7)5-8/h3-5,7-8H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-2.32891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.216 g/mol
• logS: -0.0694
• SlogP: -0.3967
• Reactive groups: 0

Topological Properties

• Globularity: 0.327561
• Sterimol/B1: 2.99665
• Sterimol/B2: 3.35905
• Sterimol/B3: 3.6657
• Sterimol/B4: 3.91258
• Sterimol/L: 9.43019

Surface and Volume Properties

• Accessible surface: 319.941
• Positive charged surface: 275.224
• Negative charged surface: 44.717
• Volume: 142.75
• Hydrophobic surface: 177.084
• Hydrophilic surface: 142.857

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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