PUBCHEM-ZINC05112423

MMsINC code: MMs03200876

• Type: Ionized
• Formula: C₆H₁₃N₂+
• SMILES: [NH3+]CCCC(N)C#C
• InChI: InChI=1/C6H12N2/c1-2-6(8)4-3-5-7/h1,6H,3-5,7-8H2/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=-4.91112 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 113.184 g/mol
• logS: -0.27106
• SlogP: -1.03099
• Reactive groups: 0

Topological Properties

• Globularity: 0.0803594
• Sterimol/B1: 2.077
• Sterimol/B2: 2.82539
• Sterimol/B3: 2.94626
• Sterimol/B4: 4.65454
• Sterimol/L: 11.7759

Surface and Volume Properties

• Accessible surface: 340.879
• Positive charged surface: 254.192
• Negative charged surface: 86.6866
• Volume: 136.375
• Hydrophobic surface: 194.697
• Hydrophilic surface: 146.182

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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