OAKWOOD-ZINC04312890

MMsINC code: MMs02553180

• Type: Neutral
• Formula: C₁₀H₂₀N₂
• SMILES: NC1CCN(CC1)C1CCCC1
• InChI: InChI=1/C10H20N2/c11-9-5-7-12(8-6-9)10-3-1-2-4-10/h9-10H,1-8,11H2

Potential Energy
Epot(MMFF94)=8.35259 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.284 g/mol
• logS: -0.68809
• SlogP: 1.3521
• Reactive groups: 0

Topological Properties

• Globularity: 0.096162
• Sterimol/B1: 2.80236
• Sterimol/B2: 2.89445
• Sterimol/B3: 3.12833
• Sterimol/B4: 4.49437
• Sterimol/L: 12.029

Surface and Volume Properties

• Accessible surface: 386.325
• Positive charged surface: 326.912
• Negative charged surface: 59.413
• Volume: 190.5
• Hydrophobic surface: 327.061
• Hydrophilic surface: 59.264

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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