IBS-ZINC02411460

MMsINC code: MMs01855360

• Type: Neutral
• Formula: C₂₇H₂₈N₄O₄
• SMILES: o1cccc1\C=C(/NC(=O)c1ccc(OCC(C)C)cc1)\C(=O)NCCc1[nH]c2c(n1)cccc2
• InChI: InChI=1/C27H28N4O4/c1-18(2)17-35-20-11-9-19(10-12-20)26(32)31-24(16-21-6-5-15-34-21)27(33)28-14-13-25-29-22-7-3-4-8-23(22)30-25/h3-12,15-16,18H,13-14,17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/b24-16+

Potential Energy
Epot(MMFF94)=106.771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.545 g/mol
• logS: -6.65644
• SlogP: 4.32047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0229129
• Sterimol/B1: 2.44098
• Sterimol/B2: 3.794
• Sterimol/B3: 4.77362
• Sterimol/B4: 10.4475
• Sterimol/L: 24.0014

Surface and Volume Properties

• Accessible surface: 827.799
• Positive charged surface: 514.986
• Negative charged surface: 312.813
• Volume: 457.5
• Hydrophobic surface: 676.833
• Hydrophilic surface: 150.966

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1