PUBCHEM-ZINC02389306

MMsINC code: MMs02886892

• Type: Ionized
• Formula: C₁₀H₂₄N+
• SMILES: [NH2+](C(CC)(C)C)C(CC)(C)C
• InChI: InChI=1/C10H23N/c1-7-9(3,4)11-10(5,6)8-2/h11H,7-8H2,1-6H3/p+1

Potential Energy
Epot(MMFF94)=35.7829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.309 g/mol
• logS: -1.69989
• SlogP: 1.927
• Reactive groups: 0

Topological Properties

• Globularity: 0.213614
• Sterimol/B1: 2.67775
• Sterimol/B2: 3.57076
• Sterimol/B3: 3.91785
• Sterimol/B4: 4.24293
• Sterimol/L: 11.898

Surface and Volume Properties

• Accessible surface: 389.527
• Positive charged surface: 291.988
• Negative charged surface: 97.5392
• Volume: 204.375
• Hydrophobic surface: 289.05
• Hydrophilic surface: 100.477

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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