NCID-ZINC05011222

MMsINC code: MMs02427676

• Type: Neutral
• Formula: C₂₁H₂₂N₆O₆
• SMILES: O=C1NC(N)=Cc2ncc(nc12)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C21H22N6O6/c1-27(10-12-9-23-15-8-16(22)26-20(31)18(15)24-12)13-4-2-11(3-5-13)19(30)25-14(21(32)33)6-7-17(28)29/h2-5,8-9,14H,6-7,10H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,22,26,31)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=119.565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.443 g/mol
• logS: -1.83139
• SlogP: 0.4277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0461103
• Sterimol/B1: 2.49687
• Sterimol/B2: 3.21401
• Sterimol/B3: 4.27218
• Sterimol/B4: 10.6816
• Sterimol/L: 18.8293

Surface and Volume Properties

• Accessible surface: 730.032
• Positive charged surface: 470.81
• Negative charged surface: 259.222
• Volume: 396
• Hydrophobic surface: 318.588
• Hydrophilic surface: 411.444

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