PUBCHEM-ZINC05901494

MMsINC code: MMs03436297

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NNC(OC(C)(C)C)=O
• InChI: InChI=1/C19H29N3O5/c1-18(2,3)26-16(24)20-14(12-13-10-8-7-9-11-13)15(23)21-22-17(25)27-19(4,5)6/h7-11,14H,12H2,1-6H3,(H,20,24)(H,21,23)(H,22,25)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=99.2688 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.457 g/mol
• logS: -4.16644
• SlogP: 2.67827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0599976
• Sterimol/B1: 3.76459
• Sterimol/B2: 3.82273
• Sterimol/B3: 4.8518
• Sterimol/B4: 5.32768
• Sterimol/L: 17.9606

Surface and Volume Properties

• Accessible surface: 659.491
• Positive charged surface: 434.733
• Negative charged surface: 224.758
• Volume: 369.25
• Hydrophobic surface: 434.785
• Hydrophilic surface: 224.706

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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