AURORAFEINCHEMIE-ZINC06779554

MMsINC code: MMs00481324

• Type: Neutral
• Formula: C₂₄H₃₂N₂O₄
• SMILES: O(C)c1ccccc1CNC(=O)C1N(CC(O)C1)C(=O)C12CC3CC(C1)CC(C2)C3
• InChI: InChI=1/C24H32N2O4/c1-30-21-5-3-2-4-18(21)13-25-22(28)20-9-19(27)14-26(20)23(29)24-10-15-6-16(11-24)8-17(7-15)12-24/h2-5,15-17,19-20,27H,6-14H2,1H3,(H,25,28)/t15-,16+,17-,19-,20-,24-/m0/s1

Potential Energy
Epot(MMFF94)=146.437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.53 g/mol
• logS: -5.19391
• SlogP: 2.756
• Reactive groups: 0

Topological Properties

• Globularity: 0.060823
• Sterimol/B1: 2.96473
• Sterimol/B2: 4.3238
• Sterimol/B3: 4.72071
• Sterimol/B4: 6.938
• Sterimol/L: 17.9097

Surface and Volume Properties

• Accessible surface: 680.771
• Positive charged surface: 516.168
• Negative charged surface: 164.603
• Volume: 399.125
• Hydrophobic surface: 580.098
• Hydrophilic surface: 100.673

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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