BACHEM-ZINC02561173

MMsINC code: MMs00484242

• Type: Neutral
• Formula: C₁₇H₂₀N₄O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1nc[nH]c1)C(O)=O)C
• InChI: InChI=1/C17H20N4O5/c1-11(20-17(25)26-9-12-5-3-2-4-6-12)15(22)21-14(16(23)24)7-13-8-18-10-19-13/h2-6,8,10-11,14H,7,9H2,1H3,(H,18,19)(H,20,25)(H,21,22)(H,23,24)/t11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=43.4301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.37 g/mol
• logS: -2.68996
• SlogP: 1.10287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0743586
• Sterimol/B1: 2.25638
• Sterimol/B2: 3.21698
• Sterimol/B3: 5.75835
• Sterimol/B4: 7.41593
• Sterimol/L: 17.6637

Surface and Volume Properties

• Accessible surface: 650.793
• Positive charged surface: 422.364
• Negative charged surface: 228.429
• Volume: 329.75
• Hydrophobic surface: 398.173
• Hydrophilic surface: 252.62

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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