PUBCHEM-ZINC05721074

MMsINC code: MMs03358731

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₄
• SMILES: O1CCN(CC1)CCc1nc(NC(C(O)C)C(O)=O)c2c(n1)cccc2
• InChI: InChI=1/C18H24N4O4/c1-12(23)16(18(24)25)21-17-13-4-2-3-5-14(13)19-15(20-17)6-7-22-8-10-26-11-9-22/h2-5,12,16,23H,6-11H2,1H3,(H,24,25)(H,19,20,21)/t12-,16-/m1/s1

Potential Energy
Epot(MMFF94)=100.599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.414 g/mol
• logS: -2.41887
• SlogP: 0.75037
• Reactive groups: 0

Topological Properties

• Globularity: 0.105961
• Sterimol/B1: 2.51177
• Sterimol/B2: 4.15048
• Sterimol/B3: 5.55152
• Sterimol/B4: 8.74851
• Sterimol/L: 14.5775

Surface and Volume Properties

• Accessible surface: 619.779
• Positive charged surface: 442.688
• Negative charged surface: 173.287
• Volume: 338.875
• Hydrophobic surface: 432.418
• Hydrophilic surface: 187.361

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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