NCID-ZINC01558309

MMsINC code: MMs02221317

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=96.7813 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: 0.0677703
• Sterimol/B1: 2.18321
• Sterimol/B2: 4.78961
• Sterimol/B3: 5.18198
• Sterimol/B4: 7.87032
• Sterimol/L: 17.4606

Surface and Volume Properties

• Accessible surface: 646.336
• Positive charged surface: 443.337
• Negative charged surface: 199.81
• Volume: 374
• Hydrophobic surface: 443.673
• Hydrophilic surface: 202.663

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