ASINEX-ZINC01343523

MMsINC code: MMs00240969

• Type: Neutral
• Formula: C₂₁H₂₃N₃O₃
• SMILES: O=C(C)c1cc(NC(=O)N2CCCC2C(=O)NCc2ccccc2)ccc1
• InChI: InChI=1/C21H23N3O3/c1-15(25)17-9-5-10-18(13-17)23-21(27)24-12-6-11-19(24)20(26)22-14-16-7-3-2-4-8-16/h2-5,7-10,13,19H,6,11-12,14H2,1H3,(H,22,26)(H,23,27)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=71.7191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.433 g/mol
• logS: -4.12732
• SlogP: 3.4683
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365615
• Sterimol/B1: 2.4665
• Sterimol/B2: 3.09827
• Sterimol/B3: 3.61952
• Sterimol/B4: 10.6813
• Sterimol/L: 17.7233

Surface and Volume Properties

• Accessible surface: 663.825
• Positive charged surface: 417.229
• Negative charged surface: 246.597
• Volume: 355.375
• Hydrophobic surface: 557.46
• Hydrophilic surface: 106.365

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