ENAMINE-ZINC03408492

MMsINC code: MMs01424260

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₄
• SMILES: O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)NC1CCCCC1C
• InChI: InChI=1/C17H23N3O4/c1-11-4-2-3-5-14(11)20-15(21)10-24-16(22)12-6-8-13(9-7-12)19-17(18)23/h6-9,11,14H,2-5,10H2,1H3,(H,20,21)(H3,18,19,23)/t11-,14-/m0/s1

Potential Energy
Epot(MMFF94)=43.0924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.388 g/mol
• logS: -3.76139
• SlogP: 2.0289
• Reactive groups: 0

Topological Properties

• Globularity: 0.0312085
• Sterimol/B1: 2.3959
• Sterimol/B2: 2.48662
• Sterimol/B3: 4.88687
• Sterimol/B4: 5.97276
• Sterimol/L: 20.2713

Surface and Volume Properties

• Accessible surface: 612.309
• Positive charged surface: 419.857
• Negative charged surface: 192.452
• Volume: 319.75
• Hydrophobic surface: 388.023
• Hydrophilic surface: 224.286

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