CHEMDIV-ZINC04569315

MMsINC code: MMs00937977

• Type: Neutral
• Formula: C₂₅H₃₂N₂O₄
• SMILES: O(C)c1ccc(cc1)C(N(Cc1ccccc1)CC(OCC)=O)C(=O)NC1CCCC1
• InChI: InChI=1/C25H32N2O4/c1-3-31-23(28)18-27(17-19-9-5-4-6-10-19)24(20-13-15-22(30-2)16-14-20)25(29)26-21-11-7-8-12-21/h4-6,9-10,13-16,21,24H,3,7-8,11-12,17-18H2,1-2H3,(H,26,29)/t24-/m0/s1

Potential Energy
Epot(MMFF94)=159.979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.541 g/mol
• logS: -4.93848
• SlogP: 4.2223
• Reactive groups: 1

Topological Properties

• Globularity: 0.103122
• Sterimol/B1: 3.88572
• Sterimol/B2: 4.11742
• Sterimol/B3: 4.32327
• Sterimol/B4: 9.79952
• Sterimol/L: 16.9909

Surface and Volume Properties

• Accessible surface: 715.812
• Positive charged surface: 527.811
• Negative charged surface: 188.001
• Volume: 427.625
• Hydrophobic surface: 642.053
• Hydrophilic surface: 73.759

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1