PUBCHEM-ZINC04773784

MMsINC code: MMs03169098

• Type: Neutral
• Formula: C₂₂H₂₆N₆O₇
• SMILES: O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(OCC)CNC(OCc1ccccc1)=O)CO
• InChI: InChI=1/C22H26N6O7/c1-2-32-22(10-24-21(30)31-9-13-6-4-3-5-7-13)34-16-14(8-29)33-20(17(16)35-22)28-12-27-15-18(23)25-11-26-19(15)28/h3-7,11-12,14,16-17,20,29H,2,8-10H2,1H3,(H,24,30)(H2,23,25,26)/t14-,16+,17+,20-,22-/m0/s1

Potential Energy
Epot(MMFF94)=87.498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.485 g/mol
• logS: -4.40094
• SlogP: 1.0608
• Reactive groups: 0

Topological Properties

• Globularity: 0.0883136
• Sterimol/B1: 2.33235
• Sterimol/B2: 2.4598
• Sterimol/B3: 6.94859
• Sterimol/B4: 10.0514
• Sterimol/L: 20.9824

Surface and Volume Properties

• Accessible surface: 788.792
• Positive charged surface: 563.274
• Negative charged surface: 225.518
• Volume: 432.875
• Hydrophobic surface: 470.882
• Hydrophilic surface: 317.91

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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