NCID-ZINC01606857

MMsINC code: MMs02258730

• Type: Ionized
• Formula: C₆H₁₅N₂+
• SMILES: [NH2+](C)C1CCC1NC
• InChI: InChI=1/C6H14N2/c1-7-5-3-4-6(5)8-2/h5-8H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1

Potential Energy
Epot(MMFF94)=27.9299 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.2 g/mol
• logS: 0.34759
• SlogP: -1.07
• Reactive groups: 0

Topological Properties

• Globularity: 0.14453
• Sterimol/B1: 2.20205
• Sterimol/B2: 2.79542
• Sterimol/B3: 2.95775
• Sterimol/B4: 4.62816
• Sterimol/L: 10.203

Surface and Volume Properties

• Accessible surface: 326.292
• Positive charged surface: 208.331
• Negative charged surface: 5.92004
• Volume: 138.25
• Hydrophobic surface: 248.242
• Hydrophilic surface: 78.05

Pharmacophoric Properties

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