PUBCHEM-ZINC02570875

MMsINC code: MMs02902693

• Type: Neutral
• Formula: C₈H₁₈N₂O
• SMILES: O=C(NCCCCCCN)C
• InChI: InChI=1/C8H18N2O/c1-8(11)10-7-5-3-2-4-6-9/h2-7,9H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=-3.77444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.245 g/mol
• logS: -0.26891
• SlogP: 0.6416
• Reactive groups: 0

Topological Properties

• Globularity: 0.0287968
• Sterimol/B1: 2.45855
• Sterimol/B2: 2.52526
• Sterimol/B3: 2.55467
• Sterimol/B4: 3.77226
• Sterimol/L: 15.5333

Surface and Volume Properties

• Accessible surface: 421.8
• Positive charged surface: 335.326
• Negative charged surface: 86.4732
• Volume: 180.375
• Hydrophobic surface: 296.243
• Hydrophilic surface: 125.557

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