CHEMBRIDGE-ZINC02830210

MMsINC code: MMs00721806

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=124.704 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: 0.103046
• Sterimol/B1: 3.07959
• Sterimol/B2: 4.16049
• Sterimol/B3: 4.31903
• Sterimol/B4: 10.1691
• Sterimol/L: 15.6354

Surface and Volume Properties

• Accessible surface: 641.384
• Positive charged surface: 382.827
• Negative charged surface: 258.557
• Volume: 361.75
• Hydrophobic surface: 525.295
• Hydrophilic surface: 116.089

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