ACROSORGANICS-ZINC01759094

MMsINC code: MMs00011890

• Type: Neutral
• Formula: C₄H₁₂N₂
• SMILES: NC(CN)(C)C
• InChI: InChI=1/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3

Potential Energy
Epot(MMFF94)=17.992 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.154 g/mol
• logS: 0.37232
• SlogP: -0.3176
• Reactive groups: 0

Topological Properties

• Globularity: 0.447984
• Sterimol/B1: 2.55433
• Sterimol/B2: 2.70847
• Sterimol/B3: 4.04415
• Sterimol/B4: 4.20016
• Sterimol/L: 8.19032

Surface and Volume Properties

• Accessible surface: 270.708
• Positive charged surface: 211.026
• Negative charged surface: 59.6822
• Volume: 104.5
• Hydrophobic surface: 126.311
• Hydrophilic surface: 144.397

Pharmacophoric Properties

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