CHEMBRIDGE-ZINC02827986

MMsINC code: MMs00721487

• Type: Neutral
• Formula: C₂₈H₂₅N₃O₄
• SMILES: OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(cc1)C)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C28H25N3O4/c1-18-11-13-19(14-12-18)15-24(30-26(32)20-7-3-2-4-8-20)27(33)31-25(28(34)35)16-21-17-29-23-10-6-5-9-22(21)23/h2-15,17,25,29H,16H2,1H3,(H,30,32)(H,31,33)(H,34,35)/b24-15-/t25-/m0/s1

Potential Energy
Epot(MMFF94)=154.13 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.525 g/mol
• logS: -6.63188
• SlogP: 4.05929
• Reactive groups: 0

Topological Properties

• Globularity: 0.2025
• Sterimol/B1: 2.53598
• Sterimol/B2: 4.69263
• Sterimol/B3: 6.02607
• Sterimol/B4: 10.1978
• Sterimol/L: 15.2728

Surface and Volume Properties

• Accessible surface: 740.21
• Positive charged surface: 410.793
• Negative charged surface: 326.404
• Volume: 446.625
• Hydrophobic surface: 556.379
• Hydrophilic surface: 183.831

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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