PUBCHEM-ZINC02029457

MMsINC code: MMs02858565

• Type: Neutral
• Formula: C₁₁H₁₅N
• SMILES: N1CC(C1)(CC)c1ccccc1
• InChI: InChI=1/C11H15N/c1-2-11(8-12-9-11)10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3

Potential Energy
Epot(MMFF94)=50.6054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.248 g/mol
• logS: -1.92724
• SlogP: 1.9376
• Reactive groups: 0

Topological Properties

• Globularity: 0.34911
• Sterimol/B1: 2.44802
• Sterimol/B2: 3.12829
• Sterimol/B3: 4.1321
• Sterimol/B4: 5.90469
• Sterimol/L: 10.4839

Surface and Volume Properties

• Accessible surface: 364.964
• Positive charged surface: 196.372
• Negative charged surface: 112.492
• Volume: 181.125
• Hydrophobic surface: 287.462
• Hydrophilic surface: 77.502

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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