AURORAFEINCHEMIE-ZINC02124588

MMsINC code: MMs00450941

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C19H25N3O5/c1-11(17(24)25)21-16(23)15(22-18(26)27-19(2,3)4)9-12-10-20-14-8-6-5-7-13(12)14/h5-8,10-11,15,20H,9H2,1-4H3,(H,21,23)(H,22,26)(H,24,25)/t11-,15-/m1/s1

Potential Energy
Epot(MMFF94)=76.5518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.425 g/mol
• logS: -3.43645
• SlogP: 2.19297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0888501
• Sterimol/B1: 2.13452
• Sterimol/B2: 3.02312
• Sterimol/B3: 4.4811
• Sterimol/B4: 11.7063
• Sterimol/L: 15.0152

Surface and Volume Properties

• Accessible surface: 637.83
• Positive charged surface: 404.261
• Negative charged surface: 229.682
• Volume: 356.875
• Hydrophobic surface: 383.336
• Hydrophilic surface: 254.494

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