BACHEM-ZINC02560953

MMsINC code: MMs00484053

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)C)Cc1c2c([nH]c1)cccc2)C
• InChI: InChI=1/C17H22N4O4/c1-9(18)15(22)21-14(16(23)20-10(2)17(24)25)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8-10,14,19H,7,18H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t9-,10-,14-/m0/s1

Potential Energy
Epot(MMFF94)=76.368 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.387 g/mol
• logS: -2.39657
• SlogP: 0.13167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0962998
• Sterimol/B1: 2.21554
• Sterimol/B2: 3.06143
• Sterimol/B3: 4.31976
• Sterimol/B4: 8.88433
• Sterimol/L: 16.2449

Surface and Volume Properties

• Accessible surface: 599.624
• Positive charged surface: 373.602
• Negative charged surface: 223.231
• Volume: 328
• Hydrophobic surface: 312.838
• Hydrophilic surface: 286.786

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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