NCID-ZINC01579956

MMsINC code: MMs02237658

• Type: Neutral
• Formula: C₂₁H₂₂N₆O₆
• SMILES: O=C1NC(=Nc2c1nc(cc2)CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C21H22N6O6/c1-27(10-12-4-7-14-17(23-12)19(31)26-21(22)25-14)13-5-2-11(3-6-13)18(30)24-15(20(32)33)8-9-16(28)29/h2-7,15H,8-10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=89.9835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.443 g/mol
• logS: -3.10317
• SlogP: 0.7218
• Reactive groups: 0

Topological Properties

• Globularity: 0.0934031
• Sterimol/B1: 2.49182
• Sterimol/B2: 3.90594
• Sterimol/B3: 5.86464
• Sterimol/B4: 9.13599
• Sterimol/L: 18.9661

Surface and Volume Properties

• Accessible surface: 729.54
• Positive charged surface: 465.344
• Negative charged surface: 264.196
• Volume: 398.75
• Hydrophobic surface: 324.302
• Hydrophilic surface: 405.238

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