PUBCHEM-ZINC05381444

MMsINC code: MMs03252881

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C19H29N3O4/c1-12(2)15(22-18(25)26-19(3,4)5)17(24)21-14(16(20)23)11-13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3,(H2,20,23)(H,21,24)(H,22,25)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=79.8534 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.458 g/mol
• logS: -3.83281
• SlogP: 1.74847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0970884
• Sterimol/B1: 2.29988
• Sterimol/B2: 3.51753
• Sterimol/B3: 5.52945
• Sterimol/B4: 8.8072
• Sterimol/L: 15.044

Surface and Volume Properties

• Accessible surface: 644.62
• Positive charged surface: 420.135
• Negative charged surface: 224.486
• Volume: 364.125
• Hydrophobic surface: 421.871
• Hydrophilic surface: 222.749

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