PUBCHEM-ZINC02763485

MMsINC code: MMs02919299

• Type: Neutral
• Formula: C₂₀H₂₃NO₂
• SMILES: O(C(C(=O)NC1CCCc2c1cccc2)C)c1ccc(cc1)C
• InChI: InChI=1/C20H23NO2/c1-14-10-12-17(13-11-14)23-15(2)20(22)21-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13,15,19H,5,7,9H2,1-2H3,(H,21,22)/t15-,19+/m1/s1

Potential Energy
Epot(MMFF94)=85.6763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.409 g/mol
• logS: -5.07772
• SlogP: 4.05159
• Reactive groups: 0

Topological Properties

• Globularity: 0.0556467
• Sterimol/B1: 2.81347
• Sterimol/B2: 4.8635
• Sterimol/B3: 4.92331
• Sterimol/B4: 5.39638
• Sterimol/L: 17.1587

Surface and Volume Properties

• Accessible surface: 587.351
• Positive charged surface: 363.997
• Negative charged surface: 223.354
• Volume: 317.625
• Hydrophobic surface: 533.712
• Hydrophilic surface: 53.639

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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