IBS-ZINC05026448

MMsINC code: MMs01914343

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄
• SMILES: O1CCCC1CN\C(\CC)=C/1\C(=O)N(c2ccccc2C)C(=O)NC\1=O
• InChI: InChI=1/C19H23N3O4/c1-3-14(20-11-13-8-6-10-26-13)16-17(23)21-19(25)22(18(16)24)15-9-5-4-7-12(15)2/h4-5,7,9,13,20H,3,6,8,10-11H2,1-2H3,(H,21,23,25)/b16-14-/t13-/m0/s1

Potential Energy
Epot(MMFF94)=84.3196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.41 g/mol
• logS: -3.65818
• SlogP: 2.01052
• Reactive groups: 0

Topological Properties

• Globularity: 0.108975
• Sterimol/B1: 2.39565
• Sterimol/B2: 3.15813
• Sterimol/B3: 5.32599
• Sterimol/B4: 8.56215
• Sterimol/L: 14.8937

Surface and Volume Properties

• Accessible surface: 614.366
• Positive charged surface: 408.666
• Negative charged surface: 205.7
• Volume: 338.75
• Hydrophobic surface: 470.029
• Hydrophilic surface: 144.337

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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