BACHEM-ZINC02575127

MMsINC code: MMs00484505

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C20H21N3O3/c21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=88.3634 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.406 g/mol
• logS: -3.39895
• SlogP: 1.84974
• Reactive groups: 0

Topological Properties

• Globularity: 0.11998
• Sterimol/B1: 3.09701
• Sterimol/B2: 4.63433
• Sterimol/B3: 5.22989
• Sterimol/B4: 7.57867
• Sterimol/L: 14.8788

Surface and Volume Properties

• Accessible surface: 593.374
• Positive charged surface: 342.134
• Negative charged surface: 248.558
• Volume: 337.5
• Hydrophobic surface: 392.999
• Hydrophilic surface: 200.375

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