NCID-ZINC01565333

MMsINC code: MMs02226906

• Type: Neutral
• Formula: C₂₂H₂₄N₆O₅
• SMILES: OC(=O)C(NC(=O)c1ccc(NCc2ccc3nc(nc(N)c3c2C)N)cc1)CCC(O)=O
• InChI: InChI=1/C22H24N6O5/c1-11-13(4-7-15-18(11)19(23)28-22(24)27-15)10-25-14-5-2-12(3-6-14)20(31)26-16(21(32)33)8-9-17(29)30/h2-7,16,25H,8-10H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,27,28)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=84.8478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.471 g/mol
• logS: -4.74896
• SlogP: 2.02892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0348035
• Sterimol/B1: 2.57355
• Sterimol/B2: 3.60652
• Sterimol/B3: 5.36339
• Sterimol/B4: 7.10053
• Sterimol/L: 21.7013

Surface and Volume Properties

• Accessible surface: 740.155
• Positive charged surface: 456.504
• Negative charged surface: 277.687
• Volume: 404.625
• Hydrophobic surface: 336.69
• Hydrophilic surface: 403.465

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0