ASINEX-ZINC03087660

MMsINC code: MMs00285620

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C19H29N3O4/c1-12(2)10-15(17(20)23)21-18(24)16(13(3)4)22-19(25)26-11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H2,20,23)(H,21,24)(H,22,25)/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=64.5011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.458 g/mol
• logS: -4.34913
• SlogP: 2.22
• Reactive groups: 0

Topological Properties

• Globularity: 0.084473
• Sterimol/B1: 2.3023
• Sterimol/B2: 4.0983
• Sterimol/B3: 4.41955
• Sterimol/B4: 8.76379
• Sterimol/L: 17.6286

Surface and Volume Properties

• Accessible surface: 677.87
• Positive charged surface: 437.542
• Negative charged surface: 240.328
• Volume: 364.625
• Hydrophobic surface: 437.081
• Hydrophilic surface: 240.789

Pharmacophoric Properties

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