NCID-ZINC01755255

MMsINC code: MMs02364276

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₄
• SMILES: OC(C(NC(=O)C(=O)NC(Cc1ccccc1)C(O)C)Cc1ccccc1)C
• InChI: InChI=1/C22H28N2O4/c1-15(25)19(13-17-9-5-3-6-10-17)23-21(27)22(28)24-20(16(2)26)14-18-11-7-4-8-12-18/h3-12,15-16,19-20,25-26H,13-14H2,1-2H3,(H,23,27)(H,24,28)/t15-,16+,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=113.669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.476 g/mol
• logS: -3.84376
• SlogP: 1.20294
• Reactive groups: 0

Topological Properties

• Globularity: 0.178106
• Sterimol/B1: 2.43533
• Sterimol/B2: 2.65281
• Sterimol/B3: 6.28152
• Sterimol/B4: 9.27182
• Sterimol/L: 13.2462

Surface and Volume Properties

• Accessible surface: 672.531
• Positive charged surface: 406.259
• Negative charged surface: 266.273
• Volume: 383
• Hydrophobic surface: 521.619
• Hydrophilic surface: 150.912

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: 1