NCID-ZINC01611444

MMsINC code: MMs02262090

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₅
• SMILES: O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)C(OC(=O)C(N)CCCCN)(CC)C1=O
• InChI: InChI=1/C26H28N4O5/c1-2-26(35-24(32)19(28)8-5-6-10-27)18-12-21-22-16(11-15-7-3-4-9-20(15)29-22)13-30(21)23(31)17(18)14-34-25(26)33/h3-4,7,9,11-12,19H,2,5-6,8,10,13-14,27-28H2,1H3/t19-,26+/m0/s1

Potential Energy
Epot(MMFF94)=119.496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.533 g/mol
• logS: -5.01628
• SlogP: 2.1996
• Reactive groups: 0

Topological Properties

• Globularity: 0.104778
• Sterimol/B1: 2.51591
• Sterimol/B2: 4.02558
• Sterimol/B3: 7.18345
• Sterimol/B4: 9.00937
• Sterimol/L: 19.903

Surface and Volume Properties

• Accessible surface: 761.581
• Positive charged surface: 523.407
• Negative charged surface: 232.191
• Volume: 440.875
• Hydrophobic surface: 501.674
• Hydrophilic surface: 259.907

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0