PUBCHEM-ZINC05843214

MMsINC code: MMs03411957

• Type: Neutral
• Formula: C₇H₁₆N₂
• SMILES: NC1CCCCC1CN
• InChI: InChI=1/C7H16N2/c8-5-6-3-1-2-4-7(6)9/h6-7H,1-5,8-9H2/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=3.41455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.219 g/mol
• logS: -0.31896
• SlogP: 0.4626
• Reactive groups: 0

Topological Properties

• Globularity: 0.190349
• Sterimol/B1: 2.46397
• Sterimol/B2: 2.57323
• Sterimol/B3: 3.2637
• Sterimol/B4: 6.04364
• Sterimol/L: 9.9162

Surface and Volume Properties

• Accessible surface: 323.844
• Positive charged surface: 276.69
• Negative charged surface: 47.1545
• Volume: 146
• Hydrophobic surface: 210.243
• Hydrophilic surface: 113.601

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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