CHEMBRIDGE-ZINC02830212

MMsINC code: MMs00721808

• Type: Neutral
• Formula: C₂₂H₂₂N₂O₄
• SMILES: OC(=O)C1N(CCC1)C(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(cc1)C
• InChI: InChI=1/C22H22N2O4/c1-15-9-11-16(12-10-15)14-18(23-20(25)17-6-3-2-4-7-17)21(26)24-13-5-8-19(24)22(27)28/h2-4,6-7,9-12,14,19H,5,8,13H2,1H3,(H,23,25)(H,27,28)/b18-14-/t19-/m1/s1

Potential Energy
Epot(MMFF94)=115.603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.428 g/mol
• logS: -4.959
• SlogP: 2.84152
• Reactive groups: 0

Topological Properties

• Globularity: 0.095489
• Sterimol/B1: 2.9614
• Sterimol/B2: 4.15831
• Sterimol/B3: 4.25842
• Sterimol/B4: 10.3035
• Sterimol/L: 15.4748

Surface and Volume Properties

• Accessible surface: 639.745
• Positive charged surface: 383.022
• Negative charged surface: 256.724
• Volume: 361.5
• Hydrophobic surface: 523.236
• Hydrophilic surface: 116.509

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1