PUBCHEM-ZINC06594320

MMsINC code: MMs03812726

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₄
• SMILES: O=C1N(CC)C(=O)C2C1C(NC2(CC(C)C)C(O)=O)c1ccccc1C
• InChI: InChI=1/C20H26N2O4/c1-5-22-17(23)14-15(18(22)24)20(19(25)26,10-11(2)3)21-16(14)13-9-7-6-8-12(13)4/h6-9,11,14-16,21H,5,10H2,1-4H3,(H,25,26)/t14-,15+,16+,20-/m1/s1

Potential Energy
Epot(MMFF94)=104.5 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.438 g/mol
• logS: -3.7463
• SlogP: 2.22542
• Reactive groups: 0

Topological Properties

• Globularity: 0.309589
• Sterimol/B1: 3.60247
• Sterimol/B2: 4.60413
• Sterimol/B3: 5.31496
• Sterimol/B4: 7.49551
• Sterimol/L: 13.2062

Surface and Volume Properties

• Accessible surface: 592.347
• Positive charged surface: 364.332
• Negative charged surface: 228.014
• Volume: 346.5
• Hydrophobic surface: 405.902
• Hydrophilic surface: 186.445

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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