PUBCHEM-ZINC05972862

MMsINC code: MMs03468390

• Type: Ionized
• Formula: C₈H₂₁N₂+
• SMILES: [NH3+]CC(CCC)(CC)CN
• InChI: InChI=1/C8H20N2/c1-3-5-8(4-2,6-9)7-10/h3-7,9-10H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=-0.881431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.27 g/mol
• logS: -1.09984
• SlogP: 0.3835
• Reactive groups: 0

Topological Properties

• Globularity: 0.270389
• Sterimol/B1: 3.2578
• Sterimol/B2: 3.32764
• Sterimol/B3: 3.6546
• Sterimol/B4: 5.05046
• Sterimol/L: 10.5877

Surface and Volume Properties

• Accessible surface: 368.347
• Positive charged surface: 314.279
• Negative charged surface: 54.0672
• Volume: 178.75
• Hydrophobic surface: 223.176
• Hydrophilic surface: 145.171

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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