CHEMBRIDGE-ZINC00627510

MMsINC code: MMs00636789

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1ccccc1C(=O)NCc1ccccc1
• InChI: InChI=1/C22H24N2O4/c25-20(23-14-15-8-2-1-3-9-15)18-12-6-7-13-19(18)24-21(26)16-10-4-5-11-17(16)22(27)28/h1-3,6-9,12-13,16-17H,4-5,10-11,14H2,(H,23,25)(H,24,26)(H,27,28)/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=67.9808 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: 0.0900508
• Sterimol/B1: 3.14968
• Sterimol/B2: 4.58016
• Sterimol/B3: 4.8809
• Sterimol/B4: 7.67732
• Sterimol/L: 18.436

Surface and Volume Properties

• Accessible surface: 664.542
• Positive charged surface: 418.443
• Negative charged surface: 246.099
• Volume: 365.875
• Hydrophobic surface: 536.602
• Hydrophilic surface: 127.94

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