ANALYTICONDISCOVERY-ZINC05398943

MMsINC code: MMs00036265

• Type: Neutral
• Formula: C₂₆H₂₆N₆O₄
• SMILES: O1C2C(OCC2OC(=O)Nc2cc(ccc2)C#N)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
• InChI: InChI=1/C26H26N6O4/c1-32(2)19-8-6-17(7-9-19)20-10-11-28-25(30-20)31-21-14-34-24-22(15-35-23(21)24)36-26(33)29-18-5-3-4-16(12-18)13-27/h3-12,21-24H,14-15H2,1-2H3,(H,29,33)(H,28,30,31)/t21-,22+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=121.249 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.532 g/mol
• logS: -6.01567
• SlogP: 3.27668
• Reactive groups: 0

Topological Properties

• Globularity: 0.0128752
• Sterimol/B1: 3.07129
• Sterimol/B2: 3.41402
• Sterimol/B3: 4.30405
• Sterimol/B4: 8.51734
• Sterimol/L: 26.4477

Surface and Volume Properties

• Accessible surface: 829.891
• Positive charged surface: 587.276
• Negative charged surface: 237.207
• Volume: 454.75
• Hydrophobic surface: 625.365
• Hydrophilic surface: 204.526

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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