PUBCHEM-ZINC05284558

MMsINC code: MMs03232529

• Type: Neutral
• Formula: C₁₁H₁₇N
• SMILES: N(Cc1ccccc1)CC(C)C
• InChI: InChI=1/C11H17N/c1-10(2)8-12-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3

Potential Energy
Epot(MMFF94)=22.5073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 163.264 g/mol
• logS: -1.85613
• SlogP: 2.6986
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826453
• Sterimol/B1: 2.24156
• Sterimol/B2: 2.30997
• Sterimol/B3: 4.0816
• Sterimol/B4: 5.107
• Sterimol/L: 13.3654

Surface and Volume Properties

• Accessible surface: 412.504
• Positive charged surface: 277.424
• Negative charged surface: 135.08
• Volume: 191.5
• Hydrophobic surface: 359.287
• Hydrophilic surface: 53.217

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