PUBCHEM-ZINC06761031

MMsINC code: MMs03854316

• Type: Neutral
• Formula: C₆H₁₄N₂O
• SMILES: OC1CC(N)CC(N)C1
• InChI: InChI=1/C6H14N2O/c7-4-1-5(8)3-6(9)2-4/h4-6,9H,1-3,7-8H2/t4-,5+,6+

Potential Energy
Epot(MMFF94)=2.81801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.191 g/mol
• logS: 0.47513
• SlogP: -0.8142
• Reactive groups: 0

Topological Properties

• Globularity: 0.238298
• Sterimol/B1: 2.40151
• Sterimol/B2: 2.99281
• Sterimol/B3: 3.15303
• Sterimol/B4: 5.32678
• Sterimol/L: 9.16094

Surface and Volume Properties

• Accessible surface: 312.658
• Positive charged surface: 255.497
• Negative charged surface: 57.1611
• Volume: 134.75
• Hydrophobic surface: 152.106
• Hydrophilic surface: 160.552

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• 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