PUBCHEM-ZINC04771101

MMsINC code: MMs03168523

• Type: Ionized
• Formula: C₄H₁₃N₂+
• SMILES: [NH3+]CC(N)CC
• InChI: InChI=1/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3/p+1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=1.3076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 89.162 g/mol
• logS: 0.52215
• SlogP: -1.0344
• Reactive groups: 0

Topological Properties

• Globularity: 0.147082
• Sterimol/B1: 2.75046
• Sterimol/B2: 2.97089
• Sterimol/B3: 3.24568
• Sterimol/B4: 3.32653
• Sterimol/L: 9.33913

Surface and Volume Properties

• Accessible surface: 279.781
• Positive charged surface: 247.292
• Negative charged surface: 32.4886
• Volume: 109.25
• Hydrophobic surface: 141.512
• Hydrophilic surface: 138.269

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