ASINEX-ZINC04907651

MMsINC code: MMs00402250

• Type: Neutral
• Formula: C₂₀H₂₀N₂O₃
• SMILES: O=C(C)c1ccc(NC(=O)C(=O)NC2CCCc3c2cccc3)cc1
• InChI: InChI=1/C20H20N2O3/c1-13(23)14-9-11-16(12-10-14)21-19(24)20(25)22-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-12,18H,4,6,8H2,1H3,(H,21,24)(H,22,25)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=97.8805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.391 g/mol
• logS: -4.74057
• SlogP: 3.11697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473688
• Sterimol/B1: 3.76567
• Sterimol/B2: 3.94915
• Sterimol/B3: 4.51525
• Sterimol/B4: 5.4407
• Sterimol/L: 18.883

Surface and Volume Properties

• Accessible surface: 599.834
• Positive charged surface: 360.089
• Negative charged surface: 239.745
• Volume: 325.875
• Hydrophobic surface: 473.539
• Hydrophilic surface: 126.295

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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