IBS-ZINC04090650

MMsINC code: MMs01880625

• Type: Neutral
• Formula: C₁₉H₂₄N₄O₅
• SMILES: O=C1Nc2c(N(C1)C(=O)NC(C(C)C)C(=O)N1CCCC1C(O)=O)cccc2
• InChI: InChI=1/C19H24N4O5/c1-11(2)16(17(25)22-9-5-8-14(22)18(26)27)21-19(28)23-10-15(24)20-12-6-3-4-7-13(12)23/h3-4,6-7,11,14,16H,5,8-10H2,1-2H3,(H,20,24)(H,21,28)(H,26,27)/t14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=106.466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.424 g/mol
• logS: -3.01868
• SlogP: 1.2549
• Reactive groups: 0

Topological Properties

• Globularity: 0.112473
• Sterimol/B1: 2.47769
• Sterimol/B2: 2.85343
• Sterimol/B3: 5.51451
• Sterimol/B4: 7.92452
• Sterimol/L: 16.7136

Surface and Volume Properties

• Accessible surface: 616.257
• Positive charged surface: 398.065
• Negative charged surface: 218.193
• Volume: 353.75
• Hydrophobic surface: 386.721
• Hydrophilic surface: 229.536

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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