CHEMBRIDGE-ZINC04776915

MMsINC code: MMs00786446

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₄
• SMILES: O=C1NC2C(N(C(=O)Nc3ccccc3)C1CC(OCC)=O)CCCC2
• InChI: InChI=1/C19H25N3O4/c1-2-26-17(23)12-16-18(24)21-14-10-6-7-11-15(14)22(16)19(25)20-13-8-4-3-5-9-13/h3-5,8-9,14-16H,2,6-7,10-12H2,1H3,(H,20,25)(H,21,24)/t14-,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=98.6964 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.426 g/mol
• logS: -3.21683
• SlogP: 2.2833
• Reactive groups: 1

Topological Properties

• Globularity: 0.236184
• Sterimol/B1: 2.20865
• Sterimol/B2: 3.06386
• Sterimol/B3: 6.54639
• Sterimol/B4: 10.5131
• Sterimol/L: 13.4722

Surface and Volume Properties

• Accessible surface: 607.497
• Positive charged surface: 423.601
• Negative charged surface: 183.895
• Volume: 340.75
• Hydrophobic surface: 488.043
• Hydrophilic surface: 119.454

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1