NCID-ZINC01720434

MMsINC code: MMs02345453

• Type: Neutral
• Formula: C₅H₁₄N₂
• SMILES: NC(CC(N)C)C
• InChI: InChI=1/C5H14N2/c1-4(6)3-5(2)7/h4-5H,3,6-7H2,1-2H3/t4-,5+

Potential Energy
Epot(MMFF94)=0.908788 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.181 g/mol
• logS: 0.17055
• SlogP: 0.0709
• Reactive groups: 0

Topological Properties

• Globularity: 0.250512
• Sterimol/B1: 2.70255
• Sterimol/B2: 2.77167
• Sterimol/B3: 3.68593
• Sterimol/B4: 3.868
• Sterimol/L: 9.35393

Surface and Volume Properties

• Accessible surface: 300.071
• Positive charged surface: 232.485
• Negative charged surface: 67.5863
• Volume: 122.875
• Hydrophobic surface: 150.405
• Hydrophilic surface: 149.666

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1