NCID-ZINC05460750

MMsINC code: MMs02463790

• Type: Neutral
• Formula: C₁₃H₁₉N₃O₃
• SMILES: OC(C(N)C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C13H19N3O3/c1-8(17)11(14)13(19)16-10(12(15)18)7-9-5-3-2-4-6-9/h2-6,8,10-11,17H,7,14H2,1H3,(H2,15,18)(H,16,19)/t8-,10-,11+/m0/s1

Potential Energy
Epot(MMFF94)=75.4201 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 265.313 g/mol
• logS: -1.68707
• SlogP: -1.09273
• Reactive groups: 0

Topological Properties

• Globularity: 0.148004
• Sterimol/B1: 2.95802
• Sterimol/B2: 3.86259
• Sterimol/B3: 4.92662
• Sterimol/B4: 6.84738
• Sterimol/L: 11.3292

Surface and Volume Properties

• Accessible surface: 487.618
• Positive charged surface: 308.67
• Negative charged surface: 178.948
• Volume: 259.125
• Hydrophobic surface: 265.463
• Hydrophilic surface: 222.155

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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