ANALYTICONDISCOVERY-ZINC08253906

MMsINC code: MMs00038561

• Type: Neutral
• Formula: C₂₆H₂₆N₆O₃
• SMILES: O1C2C(OCC2NC(=O)c2ccc(N(C)C)cc2)C(Nc2nc(ccn2)-c2cc(ccc2)C#N)C1
• InChI: InChI=1/C26H26N6O3/c1-32(2)19-8-6-17(7-9-19)25(33)29-21-14-34-24-22(15-35-23(21)24)31-26-28-11-10-20(30-26)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)=125.862 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.533 g/mol
• logS: -5.88289
• SlogP: 2.45798
• Reactive groups: 0

Topological Properties

• Globularity: 0.0140077
• Sterimol/B1: 3.66387
• Sterimol/B2: 3.6806
• Sterimol/B3: 6.29301
• Sterimol/B4: 6.40312
• Sterimol/L: 24.3525

Surface and Volume Properties

• Accessible surface: 805.07
• Positive charged surface: 553.11
• Negative charged surface: 246.704
• Volume: 447.875
• Hydrophobic surface: 618.267
• Hydrophilic surface: 186.803

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