AURORAFEINCHEMIE-ZINC04090700

MMsINC code: MMs00468604

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₅
• SMILES: O=C1Nc2c(N(C1)C(=O)NC(CC(C)C)C(=O)NC(C(CC)C)C(O)=O)cccc2
• InChI: InChI=1/C21H30N4O5/c1-5-13(4)18(20(28)29)24-19(27)15(10-12(2)3)23-21(30)25-11-17(26)22-14-8-6-7-9-16(14)25/h6-9,12-13,15,18H,5,10-11H2,1-4H3,(H,22,26)(H,23,30)(H,24,27)(H,28,29)/t13-,15+,18+/m1/s1

Potential Energy
Epot(MMFF94)=105.191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.494 g/mol
• logS: -4.64693
• SlogP: 2.1849
• Reactive groups: 0

Topological Properties

• Globularity: 0.136173
• Sterimol/B1: 2.37924
• Sterimol/B2: 3.02372
• Sterimol/B3: 7.51874
• Sterimol/B4: 7.92365
• Sterimol/L: 17.0422

Surface and Volume Properties

• Accessible surface: 682.496
• Positive charged surface: 431.453
• Negative charged surface: 251.044
• Volume: 395.625
• Hydrophobic surface: 413.486
• Hydrophilic surface: 269.01

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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