NCID-ZINC01558083

MMsINC code: MMs02221158

• Type: Neutral
• Formula: C₂₀H₂₁N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)NC
• InChI: InChI=1/C20H21N7O6/c1-21-20-26-16-15(18(31)27-20)24-12(9-23-16)8-22-11-4-2-10(3-5-11)17(30)25-13(19(32)33)6-7-14(28)29/h2-5,9,13,22H,6-8H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H2,21,23,26,27,31)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=78.5516 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.431 g/mol
• logS: -1.91935
• SlogP: 0.3532
• Reactive groups: 0

Topological Properties

• Globularity: 0.0273132
• Sterimol/B1: 3.46321
• Sterimol/B2: 4.21351
• Sterimol/B3: 4.92494
• Sterimol/B4: 5.72559
• Sterimol/L: 22.7352

Surface and Volume Properties

• Accessible surface: 744.792
• Positive charged surface: 492.836
• Negative charged surface: 251.956
• Volume: 394.375
• Hydrophobic surface: 349.233
• Hydrophilic surface: 395.559

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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