NCID-ZINC05373985

MMsINC code: MMs02456867

• Type: Neutral
• Formula: C₂₂H₂₁N₅O₇
• SMILES: O=C1N=C(Nc2c1cc(cc2)CN(C=O)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C22H21N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17H,7-8,10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=73.3165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.438 g/mol
• logS: -4.12044
• SlogP: 1.0442
• Reactive groups: 0

Topological Properties

• Globularity: 0.10762
• Sterimol/B1: 2.78829
• Sterimol/B2: 3.66696
• Sterimol/B3: 7.1681
• Sterimol/B4: 8.90883
• Sterimol/L: 17.258

Surface and Volume Properties

• Accessible surface: 719.179
• Positive charged surface: 427.866
• Negative charged surface: 291.313
• Volume: 405.875
• Hydrophobic surface: 287.752
• Hydrophilic surface: 431.427

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• 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