PUBCHEM-ZINC01529505

MMsINC code: MMs02812903

• Type: Neutral
• Formula: C₆H₁₄N₂O
• SMILES: O=C(NCCCCN)C
• InChI: InChI=1/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=-4.22447 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.191 g/mol
• logS: 0.13463
• SlogP: -0.1386
• Reactive groups: 0

Topological Properties

• Globularity: 0.0392707
• Sterimol/B1: 2.38173
• Sterimol/B2: 2.41706
• Sterimol/B3: 2.57248
• Sterimol/B4: 3.74176
• Sterimol/L: 13.0922

Surface and Volume Properties

• Accessible surface: 353.838
• Positive charged surface: 276.402
• Negative charged surface: 77.4356
• Volume: 144
• Hydrophobic surface: 229.521
• Hydrophilic surface: 124.317

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