PUBCHEM-ZINC00627385

MMsINC code: MMs02715486

• Type: Neutral
• Formula: C₂₄H₂₆N₂O₄
• SMILES: OC(=O)C1CC=CCC1C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1/C24H26N2O4/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/h3-6,9-15,18-19H,7-8H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=107.863 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.482 g/mol
• logS: -4.98862
• SlogP: 4.6678
• Reactive groups: 0

Topological Properties

• Globularity: 0.0799115
• Sterimol/B1: 2.45446
• Sterimol/B2: 4.36357
• Sterimol/B3: 4.38364
• Sterimol/B4: 9.58362
• Sterimol/L: 17.8181

Surface and Volume Properties

• Accessible surface: 685.06
• Positive charged surface: 447.898
• Negative charged surface: 237.162
• Volume: 392.5
• Hydrophobic surface: 514.126
• Hydrophilic surface: 170.934

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