IBS-ZINC02194152

MMsINC code: MMs01798275

• Type: Ionized
• Formula: C₂₃H₂₂N₅O₄-
• SMILES: O=C1N(C)C(=O)N(c2nc(n(c12)Cc1ccccc1)NC(Cc1ccccc1)C(=O)[O-])C
• InChI: InChI=1/C23H23N5O4/c1-26-19-18(20(29)27(2)23(26)32)28(14-16-11-7-4-8-12-16)22(25-19)24-17(21(30)31)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3,(H,24,25)(H,30,31)/p-1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=30.6554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.46 g/mol
• logS: -4.94009
• SlogP: 1.61267
• Reactive groups: 0

Topological Properties

• Globularity: 0.143828
• Sterimol/B1: 2.34286
• Sterimol/B2: 4.79731
• Sterimol/B3: 5.95107
• Sterimol/B4: 9.15646
• Sterimol/L: 15.0059

Surface and Volume Properties

• Accessible surface: 647.392
• Positive charged surface: 410.747
• Negative charged surface: 236.646
• Volume: 406
• Hydrophobic surface: 494.306
• Hydrophilic surface: 153.086

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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