NCID-ZINC04972675

MMsINC code: MMs02421424

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₆
• SMILES: OC1c2n(c3c(C(=O)/C(=N\CC)/C(C)C3=O)c2COC(=O)N)CC1NC(=O)C
• InChI: InChI=1/C18H22N4O6/c1-4-20-12-7(2)15(24)14-11(17(12)26)9(6-28-18(19)27)13-16(25)10(5-22(13)14)21-8(3)23/h7,10,16,25H,4-6H2,1-3H3,(H2,19,27)(H,21,23)/b20-12-/t7-,10-,16+/m1/s1

Potential Energy
Epot(MMFF94)=61.5688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.396 g/mol
• logS: -2.05236
• SlogP: 0.7394
• Reactive groups: 0

Topological Properties

• Globularity: 0.0673932
• Sterimol/B1: 3.26933
• Sterimol/B2: 3.77483
• Sterimol/B3: 5.10962
• Sterimol/B4: 8.03535
• Sterimol/L: 17.5434

Surface and Volume Properties

• Accessible surface: 652.29
• Positive charged surface: 423.595
• Negative charged surface: 228.695
• Volume: 347.125
• Hydrophobic surface: 329.75
• Hydrophilic surface: 322.54

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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