ASINEX-ZINC04384257

MMsINC code: MMs00328857

• Type: Neutral
• Formula: C₇H₁₆N₂
• SMILES: N(CC1CCN(C1)C)C
• InChI: InChI=1/C7H16N2/c1-8-5-7-3-4-9(2)6-7/h7-8H,3-6H2,1-2H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=14.9342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.219 g/mol
• logS: 0.31769
• SlogP: 0.1575
• Reactive groups: 0

Topological Properties

• Globularity: 0.106835
• Sterimol/B1: 2.61294
• Sterimol/B2: 3.18106
• Sterimol/B3: 3.49424
• Sterimol/B4: 4.42917
• Sterimol/L: 11.1554

Surface and Volume Properties

• Accessible surface: 344.272
• Positive charged surface: 323.123
• Negative charged surface: 21.149
• Volume: 151
• Hydrophobic surface: 320.561
• Hydrophilic surface: 23.711

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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