ALFAAESAR-ZINC01693365

MMsINC code: MMs00021912

• Type: Tautomer
• Formula: C₁₀H₂₄N+
• SMILES: [NH2+](CCC(C)C)CCC(C)C
• InChI: InChI=1/C10H23N/c1-9(2)5-7-11-8-6-10(3)4/h9-11H,5-8H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=8.60568 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.309 g/mol
• logS: -2.45193
• SlogP: 1.642
• Reactive groups: 0

Topological Properties

• Globularity: 0.0438495
• Sterimol/B1: 2.48844
• Sterimol/B2: 2.69902
• Sterimol/B3: 3.0158
• Sterimol/B4: 4.54828
• Sterimol/L: 14.7757

Surface and Volume Properties

• Accessible surface: 436.018
• Positive charged surface: 356.963
• Negative charged surface: 79.0553
• Volume: 208.5
• Hydrophobic surface: 332.982
• Hydrophilic surface: 103.036

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