PUBCHEM-ZINC05425790

MMsINC code: MMs03266653

• Type: Neutral
• Formula: C₂₀H₂₁N₅O₅
• SMILES: O1C(C2OC(OC2C1n1c2ncnc(NC(=O)c3ccccc3)c2nc1)(C)C)CO
• InChI: InChI=1/C20H21N5O5/c1-20(2)29-14-12(8-26)28-19(15(14)30-20)25-10-23-13-16(21-9-22-17(13)25)24-18(27)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,19,26H,8H2,1-2H3,(H,21,22,24,27)/t12-,14+,15-,19+/m1/s1

Potential Energy
Epot(MMFF94)=134.172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.418 g/mol
• logS: -4.76137
• SlogP: 1.5839
• Reactive groups: 0

Topological Properties

• Globularity: 0.0957569
• Sterimol/B1: 2.3781
• Sterimol/B2: 3.68196
• Sterimol/B3: 5.90716
• Sterimol/B4: 7.87338
• Sterimol/L: 18.6868

Surface and Volume Properties

• Accessible surface: 653.612
• Positive charged surface: 437.438
• Negative charged surface: 216.175
• Volume: 364
• Hydrophobic surface: 410.715
• Hydrophilic surface: 242.897

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• 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