OAKWOOD-ZINC04240597

MMsINC code: MMs02548259

• Type: Neutral
• Formula: C₇H₁₆N₂
• SMILES: N1CC(NC)CCCC1
• InChI: InChI=1/C7H16N2/c1-8-7-4-2-3-5-9-6-7/h7-9H,2-6H2,1H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=30.8029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.219 g/mol
• logS: 0.12143
• SlogP: 0.3479
• Reactive groups: 0

Topological Properties

• Globularity: 0.211076
• Sterimol/B1: 2.56747
• Sterimol/B2: 3.72528
• Sterimol/B3: 3.73596
• Sterimol/B4: 3.96417
• Sterimol/L: 10.3689

Surface and Volume Properties

• Accessible surface: 323.448
• Positive charged surface: 285.878
• Negative charged surface: 37.5698
• Volume: 148.5
• Hydrophobic surface: 269.228
• Hydrophilic surface: 54.22

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1