CHEMBRIDGE-ZINC04996402

MMsINC code: MMs00823958

• Type: Neutral
• Formula: C₁₁H₂₂N₂
• SMILES: N1(CCCCC1)C1CCN(CC1)C
• InChI: InChI=1/C11H22N2/c1-12-9-5-11(6-10-12)13-7-3-2-4-8-13/h11H,2-10H2,1H3

Potential Energy
Epot(MMFF94)=14.422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.311 g/mol
• logS: -0.69285
• SlogP: 1.5665
• Reactive groups: 0

Topological Properties

• Globularity: 0.0694686
• Sterimol/B1: 2.74924
• Sterimol/B2: 3.03606
• Sterimol/B3: 3.62355
• Sterimol/B4: 3.64654
• Sterimol/L: 12.9732

Surface and Volume Properties

• Accessible surface: 407.369
• Positive charged surface: 371.865
• Negative charged surface: 35.5039
• Volume: 208
• Hydrophobic surface: 404.297
• Hydrophilic surface: 3.072

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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