CHEMDIV-ZINC04872543

MMsINC code: MMs00958959

• Type: Neutral
• Formula: C₂₅H₄₁N₃O₂
• SMILES: O=C(NC(CC(C)C)C(=O)NC(Cc1ccccc1)CCN(C)C)C1CCCCC1
• InChI: InChI=1/C25H41N3O2/c1-19(2)17-23(27-24(29)21-13-9-6-10-14-21)25(30)26-22(15-16-28(3)4)18-20-11-7-5-8-12-20/h5,7-8,11-12,19,21-23H,6,9-10,13-18H2,1-4H3,(H,26,30)(H,27,29)/t22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=89.0851 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.622 g/mol
• logS: -5.27865
• SlogP: 3.77677
• Reactive groups: 0

Topological Properties

• Globularity: 0.164479
• Sterimol/B1: 2.86917
• Sterimol/B2: 3.54971
• Sterimol/B3: 6.19746
• Sterimol/B4: 11.5515
• Sterimol/L: 15.9444

Surface and Volume Properties

• Accessible surface: 745.04
• Positive charged surface: 571.42
• Negative charged surface: 173.62
• Volume: 449
• Hydrophobic surface: 670.436
• Hydrophilic surface: 74.604

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