NCID-ZINC05208830

MMsINC code: MMs02449299

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=114.465 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: 0.0862561
• Sterimol/B1: 2.50669
• Sterimol/B2: 3.16099
• Sterimol/B3: 3.79461
• Sterimol/B4: 9.33254
• Sterimol/L: 15.6657

Surface and Volume Properties

• Accessible surface: 647.64
• Positive charged surface: 407.686
• Negative charged surface: 239.954
• Volume: 384.75
• Hydrophobic surface: 501.164
• Hydrophilic surface: 146.476

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