NCID-ZINC01575994

MMsINC code: MMs02234616

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

Potential Energy
Epot(MMFF94)=71.4704 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: 0.0548271
• Sterimol/B1: 2.11419
• Sterimol/B2: 3.19944
• Sterimol/B3: 4.83618
• Sterimol/B4: 8.11396
• Sterimol/L: 18.4155

Surface and Volume Properties

• Accessible surface: 625.097
• Positive charged surface: 403.044
• Negative charged surface: 222.053
• Volume: 328.75
• Hydrophobic surface: 374.16
• Hydrophilic surface: 250.937

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