PUBCHEM-ZINC01850964

MMsINC code: MMs02825696

• Type: Ionized
• Formula: C₄H₁₄N₂+2
• SMILES: [NH3+]C(CC[NH3+])C
• InChI: InChI=1/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3/p+2/t4-/m1/s1

Potential Energy
Epot(MMFF94)=19.614 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.17 g/mol
• logS: 0.54654
• SlogP: -1.7512
• Reactive groups: 0

Topological Properties

• Globularity: 0.135243
• Sterimol/B1: 2.46543
• Sterimol/B2: 2.79348
• Sterimol/B3: 2.93518
• Sterimol/B4: 4.42409
• Sterimol/L: 9.47152

Surface and Volume Properties

• Accessible surface: 292.969
• Positive charged surface: 269.261
• Negative charged surface: 23.7079
• Volume: 112
• Hydrophobic surface: 129.725
• Hydrophilic surface: 163.244

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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