PUBCHEM-ZINC03647949

MMsINC code: MMs03033342

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

Potential Energy
Epot(MMFF94)=-4.32417 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: 0.0278353
• Sterimol/B1: 2.41726
• Sterimol/B2: 2.55933
• Sterimol/B3: 2.91688
• Sterimol/B4: 3.06804
• Sterimol/L: 15.6219

Surface and Volume Properties

• Accessible surface: 415.908
• Positive charged surface: 337.087
• Negative charged surface: 78.8207
• Volume: 180.125
• Hydrophobic surface: 276.124
• Hydrophilic surface: 139.784

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