PUBCHEM-ZINC05919355

MMsINC code: MMs03443534

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)Nc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1/C19H21N3O4/c1-13(20-19(26)21-15-10-6-3-7-11-15)17(23)22-16(18(24)25)12-14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3,(H,22,23)(H,24,25)(H2,20,21,26)/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=69.89 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.394 g/mol
• logS: -3.75318
• SlogP: 2.00867
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637891
• Sterimol/B1: 2.13024
• Sterimol/B2: 3.77386
• Sterimol/B3: 5.3684
• Sterimol/B4: 7.97566
• Sterimol/L: 16.7411

Surface and Volume Properties

• Accessible surface: 635.37
• Positive charged surface: 370.663
• Negative charged surface: 264.707
• Volume: 339.375
• Hydrophobic surface: 453.052
• Hydrophilic surface: 182.318

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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