OAKWOOD-ZINC04290658

MMsINC code: MMs02551235

• Type: Neutral
• Formula: C₇H₁₈N₂
• SMILES: N(CCCC)CCNC
• InChI: InChI=1/C7H18N2/c1-3-4-5-9-7-6-8-2/h8-9H,3-7H2,1-2H3

Potential Energy
Epot(MMFF94)=2.56787 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.235 g/mol
• logS: -0.16862
• SlogP: 0.5955
• Reactive groups: 0

Topological Properties

• Globularity: 0.0368871
• Sterimol/B1: 2.27974
• Sterimol/B2: 2.48297
• Sterimol/B3: 2.74057
• Sterimol/B4: 3.25417
• Sterimol/L: 14.5635

Surface and Volume Properties

• Accessible surface: 387.555
• Positive charged surface: 342.372
• Negative charged surface: 45.1831
• Volume: 163
• Hydrophobic surface: 319.797
• Hydrophilic surface: 67.758

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