NCID-ZINC01749735

MMsINC code: MMs02361773

• Type: Neutral
• Formula: C₁₈H₂₀N₄O₇
• SMILES: O=C1NC(=O)NC=C1CN(C)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
• InChI: InChI=1/C18H20N4O7/c1-22(9-11-8-19-18(29)21-16(11)26)12-4-2-10(3-5-12)15(25)20-13(17(27)28)6-7-14(23)24/h2-5,8,13H,6-7,9H2,1H3,(H,20,25)(H,23,24)(H,27,28)(H2,19,21,26,29)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=45.7239 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.379 g/mol
• logS: -2.36589
• SlogP: -0.1061
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519434
• Sterimol/B1: 2.43772
• Sterimol/B2: 2.88171
• Sterimol/B3: 4.06491
• Sterimol/B4: 8.61287
• Sterimol/L: 16.255

Surface and Volume Properties

• Accessible surface: 648.265
• Positive charged surface: 390.338
• Negative charged surface: 257.927
• Volume: 349.125
• Hydrophobic surface: 274.394
• Hydrophilic surface: 373.871

Pharmacophoric Properties

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