ASINEX-ZINC01343692

MMsINC code: MMs00241048

• Type: Neutral
• Formula: C₂₂H₂₄N₄O₄
• SMILES: O=C(C)c1cc(NC(=O)N2CCCC2C(=O)Nc2cc(NC(=O)C)ccc2)ccc1
• InChI: InChI=1/C22H24N4O4/c1-14(27)16-6-3-7-17(12-16)25-22(30)26-11-5-10-20(26)21(29)24-19-9-4-8-18(13-19)23-15(2)28/h3-4,6-9,12-13,20H,5,10-11H2,1-2H3,(H,23,28)(H,24,29)(H,25,30)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=117.485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.458 g/mol
• logS: -4.39273
• SlogP: 3.4826
• Reactive groups: 0

Topological Properties

• Globularity: 0.0808693
• Sterimol/B1: 2.18283
• Sterimol/B2: 2.77813
• Sterimol/B3: 5.70884
• Sterimol/B4: 12.1904
• Sterimol/L: 18.0404

Surface and Volume Properties

• Accessible surface: 708.325
• Positive charged surface: 449.232
• Negative charged surface: 259.093
• Volume: 386.75
• Hydrophobic surface: 562.33
• Hydrophilic surface: 145.995

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1