ENAMINE-ZINC02647988

MMsINC code: MMs01273482

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₃
• SMILES: O(C)c1ccccc1C(=O)NCC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C20H22N2O3/c1-25-18-12-5-4-10-16(18)20(24)21-13-19(23)22-17-11-6-8-14-7-2-3-9-15(14)17/h2-5,7,9-10,12,17H,6,8,11,13H2,1H3,(H,21,24)(H,22,23)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=94.164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.407 g/mol
• logS: -4.42272
• SlogP: 2.71427
• Reactive groups: 0

Topological Properties

• Globularity: 0.0602644
• Sterimol/B1: 2.23369
• Sterimol/B2: 2.8807
• Sterimol/B3: 5.50834
• Sterimol/B4: 6.38751
• Sterimol/L: 17.4193

Surface and Volume Properties

• Accessible surface: 617.644
• Positive charged surface: 415.819
• Negative charged surface: 201.825
• Volume: 329
• Hydrophobic surface: 536.661
• Hydrophilic surface: 80.983

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1