AURORAFEINCHEMIE-ZINC03220334

MMsINC code: MMs00455721

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)NC1CCCc2c1cccc2
• InChI: InChI=1/C24H28N2O4/c1-16(2)22(26-23(28)18-10-4-3-5-11-18)24(29)30-15-21(27)25-20-14-8-12-17-9-6-7-13-19(17)20/h3-7,9-11,13,16,20,22H,8,12,14-15H2,1-2H3,(H,25,27)(H,26,28)/t20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=102.933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -5.51126
• SlogP: 3.27347
• Reactive groups: 0

Topological Properties

• Globularity: 0.0433575
• Sterimol/B1: 2.53465
• Sterimol/B2: 2.7088
• Sterimol/B3: 5.67405
• Sterimol/B4: 6.9065
• Sterimol/L: 20.9792

Surface and Volume Properties

• Accessible surface: 713.631
• Positive charged surface: 444.035
• Negative charged surface: 269.596
• Volume: 405
• Hydrophobic surface: 587.149
• Hydrophilic surface: 126.482

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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