ANALYTICONDISCOVERY-ZINC05399487

MMsINC code: MMs00036335

• Type: Neutral
• Formula: C₂₂H₂₇N₅O₅
• SMILES: O1C2C(OCC2NC(=O)CCC(O)=O)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
• InChI: InChI=1/C22H27N5O5/c1-27(2)14-5-3-13(4-6-14)15-9-10-23-22(25-15)26-17-12-32-20-16(11-31-21(17)20)24-18(28)7-8-19(29)30/h3-6,9-10,16-17,20-21H,7-8,11-12H2,1-2H3,(H,24,28)(H,29,30)(H,23,25,26)/t16-,17-,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=89.1066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 441.488 g/mol
• logS: -3.52374
• SlogP: 1.1373
• Reactive groups: 0

Topological Properties

• Globularity: 0.0148586
• Sterimol/B1: 1.969
• Sterimol/B2: 3.62663
• Sterimol/B3: 3.6329
• Sterimol/B4: 9.17583
• Sterimol/L: 25.2169

Surface and Volume Properties

• Accessible surface: 760.889
• Positive charged surface: 571.681
• Negative charged surface: 183.672
• Volume: 410.375
• Hydrophobic surface: 549.327
• Hydrophilic surface: 211.562

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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