PUBCHEM-ZINC05113142

MMsINC code: MMs03201490

• Type: Neutral
• Formula: C₇H₁₄N₂O
• SMILES: O=C=NCCCCCCN
• InChI: InChI=1/C7H14N2O/c8-5-3-1-2-4-6-9-7-10/h1-6,8H2

Potential Energy
Epot(MMFF94)=4.15369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.202 g/mol
• logS: 0.01023
• SlogP: 0.8413
• Reactive groups: 1

Topological Properties

• Globularity: 0.058074
• Sterimol/B1: 2.13342
• Sterimol/B2: 2.61179
• Sterimol/B3: 3.02053
• Sterimol/B4: 3.20862
• Sterimol/L: 14.2395

Surface and Volume Properties

• Accessible surface: 375.217
• Positive charged surface: 291.044
• Negative charged surface: 84.1738
• Volume: 158
• Hydrophobic surface: 208.747
• Hydrophilic surface: 166.47

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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