NCID-ZINC04707705

MMsINC code: MMs02395627

• Type: Neutral
• Formula: C₁₈H₂₂N₄O₆
• SMILES: O=C1NC(=O)N=C2N(c3cc(CC)c(cc3N=C12)C)CC(O)C(O)C(O)CO
• InChI: InChI=1/C18H22N4O6/c1-3-9-5-11-10(4-8(9)2)19-14-16(20-18(28)21-17(14)27)22(11)6-12(24)15(26)13(25)7-23/h4-5,12-13,15,23-26H,3,6-7H2,1-2H3,(H,21,27,28)/t12-,13+,15-/m0/s1

Potential Energy
Epot(MMFF94)=111.844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.396 g/mol
• logS: -3.59781
• SlogP: -0.82681
• Reactive groups: 0

Topological Properties

• Globularity: 0.0648625
• Sterimol/B1: 2.54753
• Sterimol/B2: 2.73935
• Sterimol/B3: 3.69546
• Sterimol/B4: 11.2825
• Sterimol/L: 15.1675

Surface and Volume Properties

• Accessible surface: 611.429
• Positive charged surface: 390.331
• Negative charged surface: 221.097
• Volume: 342.375
• Hydrophobic surface: 285.258
• Hydrophilic surface: 326.171

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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