NCID-ZINC01603037

MMsINC code: MMs02255796

• Type: Neutral
• Formula: C₆H₁₂N+
• SMILES: [NH+](CC=C=C)(C)C
• InChI: InChI=1/C6H11N/c1-4-5-6-7(2)3/h5H,1,6H2,2-3H3/p+1

Potential Energy
Epot(MMFF94)=0.687461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 98.169 g/mol
• logS: -0.16067
• SlogP: -0.528
• Reactive groups: 0

Topological Properties

• Globularity: 0.269478
• Sterimol/B1: 2.1125
• Sterimol/B2: 3.16764
• Sterimol/B3: 3.39101
• Sterimol/B4: 4.75484
• Sterimol/L: 9.44905

Surface and Volume Properties

• Accessible surface: 310.811
• Positive charged surface: 247.129
• Negative charged surface: 63.682
• Volume: 127.25
• Hydrophobic surface: 208.815
• Hydrophilic surface: 101.996

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