PUBCHEM-ZINC03875133

MMsINC code: MMs03082806

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1)CO)C
• InChI: InChI=1/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=90.3667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.555 g/mol
• logS: -4.63776
• SlogP: 2.42827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0398915
• Sterimol/B1: 2.72127
• Sterimol/B2: 3.68394
• Sterimol/B3: 3.95034
• Sterimol/B4: 7.73944
• Sterimol/L: 22.3451

Surface and Volume Properties

• Accessible surface: 792.347
• Positive charged surface: 513.089
• Negative charged surface: 279.257
• Volume: 451.5
• Hydrophobic surface: 599.859
• Hydrophilic surface: 192.488

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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