PUBCHEM-ZINC00627579

MMsINC code: MMs02715584

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: OC(=O)C1CCCCC1C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1/C24H28N2O4/c1-15(2)16-11-13-17(14-12-16)25-23(28)20-9-5-6-10-21(20)26-22(27)18-7-3-4-8-19(18)24(29)30/h5-6,9-15,18-19H,3-4,7-8H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=103.915 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -6.15294
• SlogP: 4.8918
• Reactive groups: 0

Topological Properties

• Globularity: 0.0808776
• Sterimol/B1: 2.11447
• Sterimol/B2: 3.83723
• Sterimol/B3: 5.97723
• Sterimol/B4: 9.64672
• Sterimol/L: 17.5718

Surface and Volume Properties

• Accessible surface: 694.47
• Positive charged surface: 453.286
• Negative charged surface: 241.184
• Volume: 396
• Hydrophobic surface: 535.794
• Hydrophilic surface: 158.676

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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