PUBCHEM-ZINC04762926

MMsINC code: MMs03167814

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C17H25N3O4/c1-4-11(2)14(16(22)19-12(3)15(18)21)20-17(23)24-10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3,(H2,18,21)(H,19,22)(H,20,23)/t11-,12+,14+/m1/s1

Potential Energy
Epot(MMFF94)=58.0493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.404 g/mol
• logS: -3.63214
• SlogP: 1.5839
• Reactive groups: 0

Topological Properties

• Globularity: 0.0765779
• Sterimol/B1: 2.02491
• Sterimol/B2: 2.18546
• Sterimol/B3: 5.54088
• Sterimol/B4: 7.94067
• Sterimol/L: 18.6336

Surface and Volume Properties

• Accessible surface: 627.92
• Positive charged surface: 404.827
• Negative charged surface: 223.093
• Volume: 329.375
• Hydrophobic surface: 400.462
• Hydrophilic surface: 227.458

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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