PUBCHEM-ZINC05964830

MMsINC code: MMs03465207

• Type: Neutral
• Formula: C₆H₁₄N₂-2
• SMILES: [NH-]CC(CC)(C[NH-])C
• InChI: InChI=1/C6H14N2/c1-3-6(2,4-7)5-8/h7-8H,3-5H2,1-2H3/q-2

Potential Energy
Epot(MMFF94)=62.719 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 114.192 g/mol
• logS: -0.14257
• SlogP: 0.9685
• Reactive groups: 0

Topological Properties

• Globularity: 0.391762
• Sterimol/B1: 2.98371
• Sterimol/B2: 3.40832
• Sterimol/B3: 3.63113
• Sterimol/B4: 4.58836
• Sterimol/L: 9.44096

Surface and Volume Properties

• Accessible surface: 306.256
• Positive charged surface: 213.797
• Negative charged surface: 92.4593
• Volume: 134
• Hydrophobic surface: 173.208
• Hydrophilic surface: 133.048

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