NCID-ZINC04578809

MMsINC code: MMs02391705

• Type: Neutral
• Formula: C₆H₁₆N₂+2
• SMILES: [NH2+](C\C=C/C[NH2+]C)C
• InChI: InChI=1/C6H14N2/c1-7-5-3-4-6-8-2/h3-4,7-8H,5-6H2,1-2H3/p+2/b4-3-

Potential Energy
Epot(MMFF94)=6.10063 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.41854
• SlogP: -2.071
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718033
• Sterimol/B1: 2.41884
• Sterimol/B2: 3.03413
• Sterimol/B3: 3.12433
• Sterimol/B4: 4.76609
• Sterimol/L: 11.9987

Surface and Volume Properties

• Accessible surface: 355.676
• Positive charged surface: 333.827
• Negative charged surface: 21.8491
• Volume: 146.75
• Hydrophobic surface: 201.722
• Hydrophilic surface: 153.954

Pharmacophoric Properties

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