ENAMINE-ZINC06839911

MMsINC code: MMs01702363

• Type: Neutral
• Formula: C₂₁H₂₃NO₂
• SMILES: O1c2c(cccc2)C(c2c1cccc2)C(=O)NC1CCCCC1C
• InChI: InChI=1/C21H23NO2/c1-14-8-2-5-11-17(14)22-21(23)20-15-9-3-6-12-18(15)24-19-13-7-4-10-16(19)20/h3-4,6-7,9-10,12-14,17,20H,2,5,8,11H2,1H3,(H,22,23)/t14-,17+/m1/s1

Potential Energy
Epot(MMFF94)=75.7075 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.42 g/mol
• logS: -5.4568
• SlogP: 4.6191
• Reactive groups: 0

Topological Properties

• Globularity: 0.156948
• Sterimol/B1: 2.22038
• Sterimol/B2: 2.5655
• Sterimol/B3: 5.38755
• Sterimol/B4: 8.80199
• Sterimol/L: 13.9489

Surface and Volume Properties

• Accessible surface: 556.158
• Positive charged surface: 354.826
• Negative charged surface: 201.332
• Volume: 324.625
• Hydrophobic surface: 518.951
• Hydrophilic surface: 37.207

Pharmacophoric Properties

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