ACROSORGANICS-ZINC01614489

MMsINC code: MMs00009898

• Type: Ionized
• Formula: C₄H₁₃N₂+
• SMILES: [NH+](CCN)(C)C
• InChI: InChI=1/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3/p+1

Potential Energy
Epot(MMFF94)=19.7703 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 89.162 g/mol
• logS: 0.8446
• SlogP: -1.9104
• Reactive groups: 0

Topological Properties

• Globularity: 0.130231
• Sterimol/B1: 2.19224
• Sterimol/B2: 2.78003
• Sterimol/B3: 2.89573
• Sterimol/B4: 4.82297
• Sterimol/L: 9.33569

Surface and Volume Properties

• Accessible surface: 288.23
• Positive charged surface: 273.064
• Negative charged surface: 15.166
• Volume: 111.625
• Hydrophobic surface: 161.388
• Hydrophilic surface: 126.842

Pharmacophoric Properties

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