NCID-ZINC01691445

MMsINC code: MMs02323518

• Type: Neutral
• Formula: C₅H₁₂N+
• SMILES: [NH3+]C(CC)C=C
• InChI: InChI=1/C5H11N/c1-3-5(6)4-2/h3,5H,1,4,6H2,2H3/p+1/t5-/m0/s1

Potential Energy
Epot(MMFF94)=-1.99807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.158 g/mol
• logS: -0.28272
• SlogP: 0.1929
• Reactive groups: 0

Topological Properties

• Globularity: 0.192191
• Sterimol/B1: 2.63561
• Sterimol/B2: 2.80457
• Sterimol/B3: 3.22634
• Sterimol/B4: 3.98358
• Sterimol/L: 9.54627

Surface and Volume Properties

• Accessible surface: 288.678
• Positive charged surface: 218.989
• Negative charged surface: 69.6886
• Volume: 111.625
• Hydrophobic surface: 163.519
• Hydrophilic surface: 125.159

Pharmacophoric Properties

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