NCID-ZINC01623741

MMsINC code: MMs02271018

• Type: Ionized
• Formula: C₃₃H₃₆N₄O₆-2
• SMILES: O=C1N\C(=C\c2[nH]c(\C=C\3/N=C(CC/4=NC(=O)C(C)\C\4=C\C)C(C)=C/3CCC(=O)[O-])c(CCC(=O)[O-])c2C)\C(C)=C1CC
• InChI: InChI=1/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13,15,19,34H,8-12,14H2,1-6H3,(H,36,43)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,29-15-/t19-/m0/s1

Potential Energy
Epot(MMFF94)=43.9304 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.673 g/mol
• logS: -5.82541
• SlogP: 2.79859
• Reactive groups: 0

Topological Properties

• Globularity: 0.148382
• Sterimol/B1: 2.20517
• Sterimol/B2: 5.04988
• Sterimol/B3: 7.97409
• Sterimol/B4: 8.7746
• Sterimol/L: 16.9585

Surface and Volume Properties

• Accessible surface: 848.537
• Positive charged surface: 496.899
• Negative charged surface: 351.638
• Volume: 566.875
• Hydrophobic surface: 543.04
• Hydrophilic surface: 305.497

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 4
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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