BACHEM-ZINC02555034

MMsINC code: MMs00483620

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NC(CCCCNC(=O)c1cccnc1)C(O)=O
• InChI: InChI=1/C17H25N3O5/c1-17(2,3)25-16(24)20-13(15(22)23)8-4-5-10-19-14(21)12-7-6-9-18-11-12/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,19,21)(H,20,24)(H,22,23)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=51.3103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.403 g/mol
• logS: -2.10504
• SlogP: 1.9596
• Reactive groups: 0

Topological Properties

• Globularity: 0.0293602
• Sterimol/B1: 2.16822
• Sterimol/B2: 2.69558
• Sterimol/B3: 4.76654
• Sterimol/B4: 8.59518
• Sterimol/L: 20.1855

Surface and Volume Properties

• Accessible surface: 662.707
• Positive charged surface: 460.769
• Negative charged surface: 201.938
• Volume: 338.875
• Hydrophobic surface: 425.837
• Hydrophilic surface: 236.87

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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