BACHEM-ZINC02560942

MMsINC code: MMs00484051

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C)Cc1ccccc1)C
• InChI: InChI=1/C15H21N3O4/c1-9(16)13(19)18-12(8-11-6-4-3-5-7-11)14(20)17-10(2)15(21)22/h3-7,9-10,12H,8,16H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t9-,10-,12-/m0/s1

Potential Energy
Epot(MMFF94)=89.8641 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.35 g/mol
• logS: -2.10667
• SlogP: -0.34963
• Reactive groups: 0

Topological Properties

• Globularity: 0.0708586
• Sterimol/B1: 3.20382
• Sterimol/B2: 3.22725
• Sterimol/B3: 3.76935
• Sterimol/B4: 8.50397
• Sterimol/L: 14.4437

Surface and Volume Properties

• Accessible surface: 543.499
• Positive charged surface: 345.405
• Negative charged surface: 198.094
• Volume: 294.375
• Hydrophobic surface: 305.205
• Hydrophilic surface: 238.294

Pharmacophoric Properties

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