IBS-ZINC04023944

MMsINC code: MMs01874477

• Type: Neutral
• Formula: C₁₇H₃₃N₅O₅
• SMILES: O(C(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(O)=O
• InChI: InChI=1/C17H33N5O5/c1-10(2)9-12(22-16(26)27-17(3,4)5)13(23)21-11(14(24)25)7-6-8-20-15(18)19/h10-12H,6-9H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)(H4,18,19,20)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=27.1428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.481 g/mol
• logS: -3.27347
• SlogP: 0.75847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0527103
• Sterimol/B1: 1.99362
• Sterimol/B2: 3.21241
• Sterimol/B3: 4.13861
• Sterimol/B4: 9.97505
• Sterimol/L: 19.0622

Surface and Volume Properties

• Accessible surface: 683.725
• Positive charged surface: 479.804
• Negative charged surface: 203.92
• Volume: 378.875
• Hydrophobic surface: 317.502
• Hydrophilic surface: 366.223

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0