PUBCHEM-ZINC06224166

MMsINC code: MMs03619187

• Type: Neutral
• Formula: C₁₈H₂₈N₂O₃
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(CC)C
• InChI: InChI=1/C18H28N2O3/c1-5-13(3)16(17(21)19-14(4)6-2)20-18(22)23-12-15-10-8-7-9-11-15/h7-11,13-14,16H,5-6,12H2,1-4H3,(H,19,21)(H,20,22)/t13-,14+,16+/m1/s1

Potential Energy
Epot(MMFF94)=38.3761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.433 g/mol
• logS: -3.88256
• SlogP: 3.5086
• Reactive groups: 0

Topological Properties

• Globularity: 0.0567073
• Sterimol/B1: 2.14355
• Sterimol/B2: 3.09246
• Sterimol/B3: 3.97231
• Sterimol/B4: 9.24941
• Sterimol/L: 18.1563

Surface and Volume Properties

• Accessible surface: 632.463
• Positive charged surface: 413.82
• Negative charged surface: 218.643
• Volume: 336.25
• Hydrophobic surface: 473.965
• Hydrophilic surface: 158.498

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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