CHEMBRIDGE-ZINC01134810

MMsINC code: MMs00668214

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₄
• SMILES: O=C\1N(CC)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC(=O)N1CCCCC1C)cccc2
• InChI: InChI=1/C23H26N4O4/c1-3-26-22(30)18(21(29)24-23(26)31)12-16-13-25(19-10-5-4-9-17(16)19)14-20(28)27-11-7-6-8-15(27)2/h4-5,9-10,12-13,15H,3,6-8,11,14H2,1-2H3,(H,24,29,31)/b18-12+/t15-/m0/s1

Potential Energy
Epot(MMFF94)=62.56 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.485 g/mol
• logS: -4.36417
• SlogP: 2.7904
• Reactive groups: 0

Topological Properties

• Globularity: 0.0830642
• Sterimol/B1: 3.7426
• Sterimol/B2: 4.00299
• Sterimol/B3: 4.49813
• Sterimol/B4: 8.56929
• Sterimol/L: 18.5984

Surface and Volume Properties

• Accessible surface: 685.47
• Positive charged surface: 459.758
• Negative charged surface: 221.586
• Volume: 399
• Hydrophobic surface: 505.54
• Hydrophilic surface: 179.93

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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