PUBCHEM-ZINC02539392

MMsINC code: MMs02896411

• Type: Ionized
• Formula: C₆H₁₄N+
• SMILES: [NH2+](CC(C)=C)CC
• InChI: InChI=1/C6H13N/c1-4-7-5-6(2)3/h7H,2,4-5H2,1,3H3/p+1

Potential Energy
Epot(MMFF94)=-2.08608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.185 g/mol
• logS: -0.17348
• SlogP: 0.1458
• Reactive groups: 0

Topological Properties

• Globularity: 0.129418
• Sterimol/B1: 2.38985
• Sterimol/B2: 3.12653
• Sterimol/B3: 3.65194
• Sterimol/B4: 3.94783
• Sterimol/L: 10.4734

Surface and Volume Properties

• Accessible surface: 320.657
• Positive charged surface: 239.831
• Negative charged surface: 80.826
• Volume: 129.875
• Hydrophobic surface: 230.473
• Hydrophilic surface: 90.184

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