NCID-ZINC01591854

MMsINC code: MMs02246393

• Type: Ionized
• Formula: C₆H₁₅N₂+
• SMILES: [NH2+](CC(C)=C)CCN
• InChI: InChI=1/C6H14N2/c1-6(2)5-8-4-3-7/h8H,1,3-5,7H2,2H3/p+1

Potential Energy
Epot(MMFF94)=10.1262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.2 g/mol
• logS: 0.46237
• SlogP: -0.9154
• Reactive groups: 0

Topological Properties

• Globularity: 0.096594
• Sterimol/B1: 2.08211
• Sterimol/B2: 2.8418
• Sterimol/B3: 3.1881
• Sterimol/B4: 4.96467
• Sterimol/L: 11.4236

Surface and Volume Properties

• Accessible surface: 345.577
• Positive charged surface: 270.653
• Negative charged surface: 74.9239
• Volume: 142.75
• Hydrophobic surface: 208.927
• Hydrophilic surface: 136.65

Pharmacophoric Properties

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