ASINEX-ZINC01782776

MMsINC code: MMs00257353

• Type: Neutral
• Formula: C₂₂H₂₃N₃O₄
• SMILES: O=C1N(CCCCCC(=O)Nc2ccc(NC(=O)C)cc2)C(=O)c2c1cccc2
• InChI: InChI=1/C22H23N3O4/c1-15(26)23-16-10-12-17(13-11-16)24-20(27)9-3-2-6-14-25-21(28)18-7-4-5-8-19(18)22(25)29/h4-5,7-8,10-13H,2-3,6,9,14H2,1H3,(H,23,26)(H,24,27)

Potential Energy
Epot(MMFF94)=74.0091 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.443 g/mol
• logS: -4.62784
• SlogP: 3.4401
• Reactive groups: 0

Topological Properties

• Globularity: 0.0294716
• Sterimol/B1: 2.51858
• Sterimol/B2: 3.56331
• Sterimol/B3: 4.4286
• Sterimol/B4: 6.26021
• Sterimol/L: 23.3682

Surface and Volume Properties

• Accessible surface: 705.141
• Positive charged surface: 441.354
• Negative charged surface: 263.788
• Volume: 374.375
• Hydrophobic surface: 535.073
• Hydrophilic surface: 170.068

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1