MDPI-ZINC04266670

MMsINC code: MMs02185760

• Type: Neutral
• Formula: C₂₆H₂₆N₄O₂
• SMILES: O=C/1Nc2c(cccc2)\C\1=N\C1C2(CCC(C2(C)C)C1\N=C/1\c2c(NC\1=O)cccc2)C
• InChI: InChI=1/C26H26N4O2/c1-25(2)16-12-13-26(25,3)22(30-20-15-9-5-7-11-18(15)28-24(20)32)21(16)29-19-14-8-4-6-10-17(14)27-23(19)31/h4-11,16,21-22H,12-13H2,1-3H3,(H,27,29,31)(H,28,30,32)/t16-,21+,22+,26+/m0/s1

Potential Energy
Epot(MMFF94)=195.715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.52 g/mol
• logS: -6.9683
• SlogP: 4.0625
• Reactive groups: 0

Topological Properties

• Globularity: 0.241891
• Sterimol/B1: 2.79046
• Sterimol/B2: 4.77816
• Sterimol/B3: 5.54011
• Sterimol/B4: 7.91638
• Sterimol/L: 14.4645

Surface and Volume Properties

• Accessible surface: 659.644
• Positive charged surface: 410.49
• Negative charged surface: 249.153
• Volume: 408.375
• Hydrophobic surface: 483.851
• Hydrophilic surface: 175.793

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1