CHEMBRIDGE-ZINC04810249

MMsINC code: MMs00788819

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(=O)NCc1ccccc1
• InChI: InChI=1/C22H24N2O4/c25-20(23-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)24-21(26)18-8-4-5-9-19(18)22(27)28/h1-3,6-7,10-13,18-19H,4-5,8-9,14H2,(H,23,25)(H,24,26)(H,27,28)/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=68.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.444 g/mol
• logS: -4.59262
• SlogP: 3.7125
• Reactive groups: 0

Topological Properties

• Globularity: 0.0591072
• Sterimol/B1: 2.39382
• Sterimol/B2: 3.41247
• Sterimol/B3: 5.21108
• Sterimol/B4: 7.79354
• Sterimol/L: 18.9448

Surface and Volume Properties

• Accessible surface: 672.842
• Positive charged surface: 417.289
• Negative charged surface: 255.554
• Volume: 365.125
• Hydrophobic surface: 526.303
• Hydrophilic surface: 146.539

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