NCID-ZINC01721484

MMsINC code: MMs02346233

• Type: Neutral
• Formula: C₂₂H₂₂N₄O₆
• SMILES: OC1c2n(c3c(C(=O)C(Nc4ccccc4)=C(C)C3=O)c2COC(=O)N)CC1NC(=O)C
• InChI: InChI=1/C22H22N4O6/c1-10-16(25-12-6-4-3-5-7-12)21(30)15-13(9-32-22(23)31)17-20(29)14(24-11(2)27)8-26(17)18(15)19(10)28/h3-7,14,20,25,29H,8-9H2,1-2H3,(H2,23,31)(H,24,27)/t14-,20+/m0/s1

Potential Energy
Epot(MMFF94)=93.3372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.44 g/mol
• logS: -3.39446
• SlogP: 2.0285
• Reactive groups: 1

Topological Properties

• Globularity: 0.17125
• Sterimol/B1: 2.12616
• Sterimol/B2: 4.12972
• Sterimol/B3: 5.37025
• Sterimol/B4: 11.2005
• Sterimol/L: 17.1138

Surface and Volume Properties

• Accessible surface: 706.523
• Positive charged surface: 433.285
• Negative charged surface: 273.238
• Volume: 391.25
• Hydrophobic surface: 410.989
• Hydrophilic surface: 295.534

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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