ENAMINE-ZINC03599352

MMsINC code: MMs01520828

• Type: Neutral
• Formula: C₂₃H₂₇N₃O₃
• SMILES: O=C1N(CC(=O)NC(CCC)C)C(=O)NC1(Cc1ccccc1)c1ccccc1
• InChI: InChI=1/C23H27N3O3/c1-3-10-17(2)24-20(27)16-26-21(28)23(25-22(26)29,19-13-8-5-9-14-19)15-18-11-6-4-7-12-18/h4-9,11-14,17H,3,10,15-16H2,1-2H3,(H,24,27)(H,25,29)/t17-,23-/m1/s1

Potential Energy
Epot(MMFF94)=66.834 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.487 g/mol
• logS: -5.17574
• SlogP: 3.29267
• Reactive groups: 0

Topological Properties

• Globularity: 0.115155
• Sterimol/B1: 3.07292
• Sterimol/B2: 3.11785
• Sterimol/B3: 5.54351
• Sterimol/B4: 7.4067
• Sterimol/L: 17.8531

Surface and Volume Properties

• Accessible surface: 644.83
• Positive charged surface: 404.702
• Negative charged surface: 240.128
• Volume: 390
• Hydrophobic surface: 513.134
• Hydrophilic surface: 131.696

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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