IBS-ZINC04090832

MMsINC code: MMs01880696

• Type: Neutral
• Formula: C₂₀H₂₈N₄O₅
• SMILES: O=C1Nc2c(N(C1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(O)=O)cccc2
• InChI: InChI=1/C20H28N4O5/c1-11(2)9-14(18(26)23-17(12(3)4)19(27)28)22-20(29)24-10-16(25)21-13-7-5-6-8-15(13)24/h5-8,11-12,14,17H,9-10H2,1-4H3,(H,21,25)(H,22,29)(H,23,26)(H,27,28)/t14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=102.548 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.467 g/mol
• logS: -4.13171
• SlogP: 1.7948
• Reactive groups: 0

Topological Properties

• Globularity: 0.0925854
• Sterimol/B1: 2.69671
• Sterimol/B2: 2.991
• Sterimol/B3: 4.84565
• Sterimol/B4: 8.39829
• Sterimol/L: 17.1916

Surface and Volume Properties

• Accessible surface: 670.728
• Positive charged surface: 428.883
• Negative charged surface: 241.846
• Volume: 381.5
• Hydrophobic surface: 399.116
• Hydrophilic surface: 271.612

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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