NCID-ZINC05706926

MMsINC code: MMs02487746

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₄
• SMILES: o1cccc1\C=C/C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C19H21N3O4/c1-13(21-17(23)10-9-15-8-5-11-26-15)19(25)22-16(18(20)24)12-14-6-3-2-4-7-14/h2-11,13,16H,12H2,1H3,(H2,20,24)(H,21,23)(H,22,25)/b10-9-/t13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=90.9493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.394 g/mol
• logS: -4.39611
• SlogP: 1.01027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0839843
• Sterimol/B1: 3.58162
• Sterimol/B2: 4.4138
• Sterimol/B3: 4.42328
• Sterimol/B4: 7.22152
• Sterimol/L: 16.3178

Surface and Volume Properties

• Accessible surface: 618.201
• Positive charged surface: 357.564
• Negative charged surface: 260.637
• Volume: 340.25
• Hydrophobic surface: 447.353
• Hydrophilic surface: 170.848

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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