PUBCHEM-ZINC05821330

MMsINC code: MMs03400385

• Type: Ionized
• Formula: C₈H₁₇N₂+
• SMILES: [NH2+](CC(C#N)C)CCCC
• InChI: InChI=1/C8H16N2/c1-3-4-5-10-7-8(2)6-9/h8,10H,3-5,7H2,1-2H3/p+1/t8-/m1/s1

Potential Energy
Epot(MMFF94)=7.22339 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.238 g/mol
• logS: -0.83835
• SlogP: 0.509584
• Reactive groups: 0

Topological Properties

• Globularity: 0.0580383
• Sterimol/B1: 2.86986
• Sterimol/B2: 2.9607
• Sterimol/B3: 3.06072
• Sterimol/B4: 4.0244
• Sterimol/L: 13.883

Surface and Volume Properties

• Accessible surface: 392.491
• Positive charged surface: 293.543
• Negative charged surface: 98.948
• Volume: 171.625
• Hydrophobic surface: 255.104
• Hydrophilic surface: 137.387

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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