NCID-ZINC01677397

MMsINC code: MMs02312386

• Type: Neutral
• Formula: C₈H₁₈N₂O₂
• SMILES: O(C(=O)CCCN)CCN(C)C
• InChI: InChI=1/C8H18N2O2/c1-10(2)6-7-12-8(11)4-3-5-9/h3-7,9H2,1-2H3

Potential Energy
Epot(MMFF94)=19.1315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.244 g/mol
• logS: 0.32835
• SlogP: -0.1699
• Reactive groups: 1

Topological Properties

• Globularity: 0.0705915
• Sterimol/B1: 2.30416
• Sterimol/B2: 3.13519
• Sterimol/B3: 3.99453
• Sterimol/B4: 4.68461
• Sterimol/L: 14.3671

Surface and Volume Properties

• Accessible surface: 433.92
• Positive charged surface: 384.217
• Negative charged surface: 49.7032
• Volume: 188.5
• Hydrophobic surface: 326.527
• Hydrophilic surface: 107.393

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