PUBCHEM-ZINC06125822

MMsINC code: MMs03549813

• Type: Neutral
• Formula: C₇H₁₆N₂O₂
• SMILES: O(C(=O)NCCCN(C)C)C
• InChI: InChI=1/C7H16N2O2/c1-9(2)6-4-5-8-7(10)11-3/h4-6H2,1-3H3,(H,8,10)

Potential Energy
Epot(MMFF94)=-2.52674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 160.217 g/mol
• logS: 0.06041
• SlogP: 0.2941
• Reactive groups: 0

Topological Properties

• Globularity: 0.0371109
• Sterimol/B1: 2.1092
• Sterimol/B2: 2.55261
• Sterimol/B3: 3.2142
• Sterimol/B4: 4.56536
• Sterimol/L: 14.3118

Surface and Volume Properties

• Accessible surface: 395.724
• Positive charged surface: 355.527
• Negative charged surface: 40.1964
• Volume: 171.75
• Hydrophobic surface: 321.031
• Hydrophilic surface: 74.693

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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