ACROSORGANICS-ZINC01847753

MMsINC code: MMs00012084

• Type: Neutral
• Formula: C₆H₁₆N₂
• SMILES: N(CCNCC)(C)C
• InChI: InChI=1/C6H16N2/c1-4-7-5-6-8(2)3/h7H,4-6H2,1-3H3

Potential Energy
Epot(MMFF94)=13.0735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.208 g/mol
• logS: 0.41742
• SlogP: 0.1575
• Reactive groups: 0

Topological Properties

• Globularity: 0.0620241
• Sterimol/B1: 2.57376
• Sterimol/B2: 3.12408
• Sterimol/B3: 3.22212
• Sterimol/B4: 3.68927
• Sterimol/L: 12.011

Surface and Volume Properties

• Accessible surface: 346.5
• Positive charged surface: 315.277
• Negative charged surface: 31.2231
• Volume: 144
• Hydrophobic surface: 301.597
• Hydrophilic surface: 44.903

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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