NCID-ZINC05023964

MMsINC code: MMs02429481

• Type: Neutral
• Formula: C₂₈H₃₆N₄O₄
• SMILES: O=C1NC(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C28H36N4O4/c1-17(2)23-27(35)30-21(15-19-11-7-5-8-12-19)25(33)29-22(16-20-13-9-6-10-14-20)26(34)31-24(18(3)4)28(36)32-23/h5-14,17-18,21-24H,15-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)(H,32,36)/t21-,22-,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=188.975 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.62 g/mol
• logS: -5.5499
• SlogP: 1.73654
• Reactive groups: 0

Topological Properties

• Globularity: 0.184811
• Sterimol/B1: 2.74843
• Sterimol/B2: 3.07954
• Sterimol/B3: 5.71712
• Sterimol/B4: 12.7362
• Sterimol/L: 15.5096

Surface and Volume Properties

• Accessible surface: 734.984
• Positive charged surface: 462.953
• Negative charged surface: 272.031
• Volume: 482.75
• Hydrophobic surface: 585.953
• Hydrophilic surface: 149.031

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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