ANALYTICONDISCOVERY-ZINC04258849

MMsINC code: MMs00033586

• Type: Ionized
• Formula: C₁₉H₂₂N₃O₅-
• SMILES: O=C1N2C(CN(CC2)C(=O)CCCC(=O)[O-])C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C19H23N3O5/c23-16(7-4-8-17(24)25)21-9-10-22-15(12-21)18(26)20-14(19(22)27)11-13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,20,26)(H,24,25)/p-1/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=92.6413 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.401 g/mol
• logS: -2.24522
• SlogP: -1.31293
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607195
• Sterimol/B1: 2.59405
• Sterimol/B2: 3.54491
• Sterimol/B3: 4.65561
• Sterimol/B4: 6.03178
• Sterimol/L: 20.264

Surface and Volume Properties

• Accessible surface: 628.791
• Positive charged surface: 384.259
• Negative charged surface: 244.532
• Volume: 346.5
• Hydrophobic surface: 408.615
• Hydrophilic surface: 220.176

Pharmacophoric Properties

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