AURORAFEINCHEMIE-ZINC05345549

MMsINC code: MMs00474052

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₅
• SMILES: O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C(CC)C)C1=O)CCC(O)=O
• InChI: InChI=1/C20H23N3O5/c1-3-10(2)23-17(26)15-13(8-9-14(24)25)22-20(16(15)18(23)27)11-6-4-5-7-12(11)21-19(20)28/h4-7,10,13,15-16,22H,3,8-9H2,1-2H3,(H,21,28)(H,24,25)/t10-,13+,15-,16+,20-/m1/s1

Potential Energy
Epot(MMFF94)=70.5114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.42 g/mol
• logS: -2.67656
• SlogP: 1.3818
• Reactive groups: 0

Topological Properties

• Globularity: 0.285227
• Sterimol/B1: 2.16524
• Sterimol/B2: 3.08658
• Sterimol/B3: 5.60977
• Sterimol/B4: 10.5685
• Sterimol/L: 13.4311

Surface and Volume Properties

• Accessible surface: 585.749
• Positive charged surface: 367.884
• Negative charged surface: 217.865
• Volume: 350
• Hydrophobic surface: 347.762
• Hydrophilic surface: 237.987

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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