NCID-ZINC05496602

MMsINC code: MMs02467976

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₄
• SMILES: O1C(CO)C(O)CC1N1C=C(C)C(=NC1=O)NCCc1c2c([nH]c1)cccc2
• InChI: InChI=1/C20H24N4O4/c1-12-10-24(18-8-16(26)17(11-25)28-18)20(27)23-19(12)21-7-6-13-9-22-15-5-3-2-4-14(13)15/h2-5,9-10,16-18,22,25-26H,6-8,11H2,1H3,(H,21,23,27)/t16-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=62.171 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.436 g/mol
• logS: -2.50695
• SlogP: 1.50607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0970389
• Sterimol/B1: 2.1091
• Sterimol/B2: 4.33854
• Sterimol/B3: 4.91775
• Sterimol/B4: 8.6575
• Sterimol/L: 17.4154

Surface and Volume Properties

• Accessible surface: 667.641
• Positive charged surface: 445.003
• Negative charged surface: 217.787
• Volume: 362
• Hydrophobic surface: 457.852
• Hydrophilic surface: 209.789

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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