NCID-ZINC05722295

MMsINC code: MMs02489209

• Type: Neutral
• Formula: C₂₉H₂₉N₃O₃
• SMILES: Oc1ccccc1C1C(C(=O)NCc2ccccc2)C(=NC(=C)C1C(=O)NCc1ccccc1)C
• InChI: InChI=1/C29H29N3O3/c1-19-25(28(34)30-17-21-11-5-3-6-12-21)27(23-15-9-10-16-24(23)33)26(20(2)32-19)29(35)31-18-22-13-7-4-8-14-22/h3-16,25-27,33H,1,17-18H2,2H3,(H,30,34)(H,31,35)/t25-,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=94.3104 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.569 g/mol
• logS: -5.47052
• SlogP: 4.862
• Reactive groups: 1

Topological Properties

• Globularity: 0.176402
• Sterimol/B1: 2.50866
• Sterimol/B2: 4.38758
• Sterimol/B3: 5.20157
• Sterimol/B4: 10.702
• Sterimol/L: 17.1746

Surface and Volume Properties

• Accessible surface: 744.977
• Positive charged surface: 440.75
• Negative charged surface: 304.227
• Volume: 460.625
• Hydrophobic surface: 596.495
• Hydrophilic surface: 148.482

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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