NCID-ZINC05758318

MMsINC code: MMs02494617

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NNC(=O)C(N)Cc1ccccc1
• InChI: InChI=1/C26H28N4O4/c27-22(16-19-10-4-1-5-11-19)24(31)29-30-25(32)23(17-20-12-6-2-7-13-20)28-26(33)34-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18,27H2,(H,28,33)(H,29,31)(H,30,32)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=123.791 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.534 g/mol
• logS: -5.41499
• SlogP: 2.50784
• Reactive groups: 0

Topological Properties

• Globularity: 0.0264537
• Sterimol/B1: 3.1708
• Sterimol/B2: 3.66259
• Sterimol/B3: 4.20722
• Sterimol/B4: 8.92671
• Sterimol/L: 22.03

Surface and Volume Properties

• Accessible surface: 788.375
• Positive charged surface: 463.314
• Negative charged surface: 325.061
• Volume: 447.625
• Hydrophobic surface: 609.923
• Hydrophilic surface: 178.452

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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