ACROSORGANICS-ZINC02040173

MMsINC code: MMs00012669

• Type: Neutral
• Formula: C₆H₁₆N+
• SMILES: [NH+](CCCC)(C)C
• InChI: InChI=1/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=7.01709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.201 g/mol
• logS: -0.50824
• SlogP: -0.069
• Reactive groups: 0

Topological Properties

• Globularity: 0.0996442
• Sterimol/B1: 2.60619
• Sterimol/B2: 3.06846
• Sterimol/B3: 3.36532
• Sterimol/B4: 3.54423
• Sterimol/L: 10.9201

Surface and Volume Properties

• Accessible surface: 324.341
• Positive charged surface: 294.956
• Negative charged surface: 29.385
• Volume: 136.875
• Hydrophobic surface: 245.404
• Hydrophilic surface: 78.937

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