MAYBRIDGE-ZINC04344184

MMsINC code: MMs02169654

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1c2c([nH]c1)cccc2)CO
• InChI: InChI=1/C24H27N3O4/c28-15-19(13-18-14-25-21-10-5-4-9-20(18)21)26-23(29)22-11-6-12-27(22)24(30)31-16-17-7-2-1-3-8-17/h1-5,7-10,14,19,22,25,28H,6,11-13,15-16H2,(H,26,29)/t19-,22-/m0/s1

Potential Energy
Epot(MMFF94)=75.5195 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.497 g/mol
• logS: -4.14352
• SlogP: 3.25507
• Reactive groups: 0

Topological Properties

• Globularity: 0.180138
• Sterimol/B1: 3.73471
• Sterimol/B2: 5.79527
• Sterimol/B3: 5.84368
• Sterimol/B4: 6.32907
• Sterimol/L: 16.851

Surface and Volume Properties

• Accessible surface: 723.158
• Positive charged surface: 486.823
• Negative charged surface: 233.84
• Volume: 410.875
• Hydrophobic surface: 588.979
• Hydrophilic surface: 134.179

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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