PUBCHEM-ZINC02047019

MMsINC code: MMs02865227

• Type: Neutral
• Formula: C₁₆H₂₀N₄O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CN)C)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C16H20N4O4/c1-9(19-14(21)7-17)15(22)20-13(16(23)24)6-10-8-18-12-5-3-2-4-11(10)12/h2-5,8-9,13,18H,6-7,17H2,1H3,(H,19,21)(H,20,22)(H,23,24)/t9-,13+/m1/s1

Potential Energy
Epot(MMFF94)=80.3443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.36 g/mol
• logS: -2.06936
• SlogP: -0.25683
• Reactive groups: 0

Topological Properties

• Globularity: 0.113459
• Sterimol/B1: 3.45838
• Sterimol/B2: 4.15789
• Sterimol/B3: 4.92067
• Sterimol/B4: 8.01366
• Sterimol/L: 14.6481

Surface and Volume Properties

• Accessible surface: 563.875
• Positive charged surface: 371.852
• Negative charged surface: 189.246
• Volume: 307.5
• Hydrophobic surface: 284.45
• Hydrophilic surface: 279.425

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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