PUBCHEM-ZINC03872985

MMsINC code: MMs03081634

• Type: Neutral
• Formula: C₂₆H₁₉N₃O₅
• SMILES: O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(O)(C2)C(O)=O)cccc6)c1c3cccc1
• InChI: InChI=1/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t17-,25+,26-/m1/s1

Potential Energy
Epot(MMFF94)=165.318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.454 g/mol
• logS: -6.41388
• SlogP: 4.2401
• Reactive groups: 0

Topological Properties

• Globularity: 0.102502
• Sterimol/B1: 2.24252
• Sterimol/B2: 3.36255
• Sterimol/B3: 6.39974
• Sterimol/B4: 9.09971
• Sterimol/L: 15.5142

Surface and Volume Properties

• Accessible surface: 604.599
• Positive charged surface: 354.517
• Negative charged surface: 231.417
• Volume: 393.25
• Hydrophobic surface: 405.98
• Hydrophilic surface: 198.619

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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