NCID-ZINC01698166

MMsINC code: MMs02328532

• Type: Neutral
• Formula: C₂₀H₂₁N₇O₆
• SMILES: O=C1NC(=Nc2ncc(nc12)C(Nc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)C)N
• InChI: InChI=1/C20H21N7O6/c1-9(13-8-22-16-15(24-13)18(31)27-20(21)26-16)23-11-4-2-10(3-5-11)17(30)25-12(19(32)33)6-7-14(28)29/h2-5,8-9,12,23H,6-7H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,21,22,26,27,31)/t9-,12-/m0/s1

Potential Energy
Epot(MMFF94)=81.0469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.431 g/mol
• logS: -2.35255
• SlogP: 0.4826
• Reactive groups: 0

Topological Properties

• Globularity: 0.0388836
• Sterimol/B1: 2.78002
• Sterimol/B2: 3.1125
• Sterimol/B3: 4.61865
• Sterimol/B4: 6.87662
• Sterimol/L: 21.5296

Surface and Volume Properties

• Accessible surface: 736.134
• Positive charged surface: 457.354
• Negative charged surface: 278.78
• Volume: 392.125
• Hydrophobic surface: 281.661
• Hydrophilic surface: 454.473

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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