IFLAB-ZINC01748776

MMsINC code: MMs01985403

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC(O)=O
• InChI: InChI=1/C18H23N3O5/c1-18(2,3)26-17(25)21-14(16(24)20-10-15(22)23)8-11-9-19-13-7-5-4-6-12(11)13/h4-7,9,14,19H,8,10H2,1-3H3,(H,20,24)(H,21,25)(H,22,23)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=60.2329 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.398 g/mol
• logS: -3.10924
• SlogP: 1.80447
• Reactive groups: 0

Topological Properties

• Globularity: 0.161583
• Sterimol/B1: 2.67068
• Sterimol/B2: 5.822
• Sterimol/B3: 6.67409
• Sterimol/B4: 7.91635
• Sterimol/L: 14.2139

Surface and Volume Properties

• Accessible surface: 641.729
• Positive charged surface: 400.451
• Negative charged surface: 237.665
• Volume: 337.25
• Hydrophobic surface: 377.922
• Hydrophilic surface: 263.807

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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