PUBCHEM-ZINC05381483

MMsINC code: MMs03252890

• 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)=79.8117 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: 0.0772244
• Sterimol/B1: 3.07457
• Sterimol/B2: 3.57031
• Sterimol/B3: 4.47201
• Sterimol/B4: 8.16779
• Sterimol/L: 16.1348

Surface and Volume Properties

• Accessible surface: 626.024
• Positive charged surface: 406.379
• Negative charged surface: 219.645
• Volume: 363.5
• Hydrophobic surface: 394.356
• Hydrophilic surface: 231.668

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