NCID-ZINC01851957

MMsINC code: MMs02371677

• Type: Ionized
• Formula: C₅H₁₃N₂+
• SMILES: [NH3+]C1CCCC1N
• InChI: InChI=1/C5H12N2/c6-4-2-1-3-5(4)7/h4-5H,1-3,6-7H2/p+1/t4-,5+

Potential Energy
Epot(MMFF94)=10.0523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 101.173 g/mol
• logS: 0.29698
• SlogP: -0.8919
• Reactive groups: 0

Topological Properties

• Globularity: 0.328009
• Sterimol/B1: 2.91265
• Sterimol/B2: 3.08103
• Sterimol/B3: 3.30559
• Sterimol/B4: 4.19342
• Sterimol/L: 7.92742

Surface and Volume Properties

• Accessible surface: 282.565
• Positive charged surface: 250.57
• Negative charged surface: 31.9946
• Volume: 114.375
• Hydrophobic surface: 172.169
• Hydrophilic surface: 110.396

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1