ASINEX-ZINC00881488

MMsINC code: MMs00206032

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₄
• SMILES: O(CC)c1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)C1CCCCC1
• InChI: InChI=1/C24H30N2O4/c1-3-29-21-15-20(26-24(28)18-13-9-6-10-14-18)22(30-4-2)16-19(21)25-23(27)17-11-7-5-8-12-17/h5,7-8,11-12,15-16,18H,3-4,6,9-10,13-14H2,1-2H3,(H,25,27)(H,26,28)

Potential Energy
Epot(MMFF94)=110.632 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.514 g/mol
• logS: -6.16666
• SlogP: 5.2551
• Reactive groups: 0

Topological Properties

• Globularity: 0.0324421
• Sterimol/B1: 2.262
• Sterimol/B2: 3.126
• Sterimol/B3: 3.75276
• Sterimol/B4: 12.2658
• Sterimol/L: 20.7316

Surface and Volume Properties

• Accessible surface: 750.529
• Positive charged surface: 534.262
• Negative charged surface: 216.267
• Volume: 406.125
• Hydrophobic surface: 642.302
• Hydrophilic surface: 108.227

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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