NCID-ZINC01726308

MMsINC code: MMs02350014

• Type: Ionized
• Formula: C₆H₁₅N₂+
• SMILES: [NH3+]CC1CCCC1N
• InChI: InChI=1/C6H14N2/c7-4-5-2-1-3-6(5)8/h5-6H,1-4,7-8H2/p+1/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=6.27728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.2 g/mol
• logS: 0.22065
• SlogP: -0.6443
• Reactive groups: 0

Topological Properties

• Globularity: 0.26702
• Sterimol/B1: 2.20059
• Sterimol/B2: 2.85411
• Sterimol/B3: 3.50319
• Sterimol/B4: 5.71565
• Sterimol/L: 8.88189

Surface and Volume Properties

• Accessible surface: 310.331
• Positive charged surface: 277.852
• Negative charged surface: 32.4794
• Volume: 134.5
• Hydrophobic surface: 179.116
• Hydrophilic surface: 131.215

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