PUBCHEM-ZINC06021102

MMsINC code: MMs03496334

• Type: Ionized
• Formula: C₄H₁₄N₂+2
• SMILES: [NH3+]C(C([NH3+])C)C
• InChI: InChI=1/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3/p+2/t3-,4+

Potential Energy
Epot(MMFF94)=42.5486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.17 g/mol
• logS: 0.4211
• SlogP: -1.7528
• Reactive groups: 0

Topological Properties

• Globularity: 0.195749
• Sterimol/B1: 2.41494
• Sterimol/B2: 2.87948
• Sterimol/B3: 2.94635
• Sterimol/B4: 4.8067
• Sterimol/L: 8.08697

Surface and Volume Properties

• Accessible surface: 280.22
• Positive charged surface: 243.477
• Negative charged surface: 36.7433
• Volume: 111.875
• Hydrophobic surface: 124.414
• Hydrophilic surface: 155.806

Pharmacophoric Properties

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