NCID-ZINC03825127

MMsINC code: MMs02381081

• Type: Neutral
• Formula: C₇H₁₆N₂
• SMILES: NC1CCCCCC1N
• InChI: InChI=1/C7H16N2/c8-6-4-2-1-3-5-7(6)9/h6-7H,1-5,8-9H2/t6-,7-/m1/s1

Potential Energy
Epot(MMFF94)=33.4264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 128.219 g/mol
• logS: -0.4444
• SlogP: 0.6051
• Reactive groups: 0

Topological Properties

• Globularity: 0.249291
• Sterimol/B1: 2.48464
• Sterimol/B2: 3.44983
• Sterimol/B3: 3.71972
• Sterimol/B4: 4.34577
• Sterimol/L: 8.85332

Surface and Volume Properties

• Accessible surface: 317.659
• Positive charged surface: 262.221
• Negative charged surface: 55.438
• Volume: 145
• Hydrophobic surface: 210.961
• Hydrophilic surface: 106.698

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