NCID-ZINC01558308

MMsINC code: MMs02221316

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(OC)=O)C
• InChI: InChI=1/C20H27N3O5/c1-12(18(25)27-5)22-17(24)16(23-19(26)28-20(2,3)4)10-13-11-21-15-9-7-6-8-14(13)15/h6-9,11-12,16,21H,10H2,1-5H3,(H,22,24)(H,23,26)/t12-,16-/m1/s1

Potential Energy
Epot(MMFF94)=85.088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.452 g/mol
• logS: -3.84878
• SlogP: 2.28137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0865231
• Sterimol/B1: 2.1178
• Sterimol/B2: 3.76184
• Sterimol/B3: 5.30104
• Sterimol/B4: 11.0246
• Sterimol/L: 16.2042

Surface and Volume Properties

• Accessible surface: 676.239
• Positive charged surface: 460.842
• Negative charged surface: 211.652
• Volume: 377.5
• Hydrophobic surface: 476.272
• Hydrophilic surface: 199.967

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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