AURORAFEINCHEMIE-ZINC04090885

MMsINC code: MMs00468647

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₅
• SMILES: O=C1Nc2c(N(C1)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(O)=O)cccc2
• InChI: InChI=1/C21H30N4O5/c1-12(2)9-15(19(27)23-16(20(28)29)10-13(3)4)24-21(30)25-11-18(26)22-14-7-5-6-8-17(14)25/h5-8,12-13,15-16H,9-11H2,1-4H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=105.314 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.494 g/mol
• logS: -4.96038
• SlogP: 2.1849
• Reactive groups: 0

Topological Properties

• Globularity: 0.141006
• Sterimol/B1: 2.07329
• Sterimol/B2: 3.95452
• Sterimol/B3: 6.06481
• Sterimol/B4: 9.72659
• Sterimol/L: 17.5983

Surface and Volume Properties

• Accessible surface: 700.067
• Positive charged surface: 447.81
• Negative charged surface: 252.257
• Volume: 397.5
• Hydrophobic surface: 418.213
• Hydrophilic surface: 281.854

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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