PUBCHEM-ZINC05160191

MMsINC code: MMs03215925

• Type: Neutral
• Formula: C₇H₁₆N₂O
• SMILES: O=C(NCCCCCN)C
• InChI: InChI=1/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=-4.11835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.218 g/mol
• logS: -0.06714
• SlogP: 0.2515
• Reactive groups: 0

Topological Properties

• Globularity: 0.0334524
• Sterimol/B1: 2.247
• Sterimol/B2: 2.45724
• Sterimol/B3: 2.52597
• Sterimol/B4: 3.7642
• Sterimol/L: 14.3661

Surface and Volume Properties

• Accessible surface: 380.514
• Positive charged surface: 300.456
• Negative charged surface: 80.0576
• Volume: 161
• Hydrophobic surface: 258.627
• Hydrophilic surface: 121.887

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