IBS-ZINC02128692

MMsINC code: MMs01792085

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₅
• SMILES: O=C1N(C(CCCC)C(=O)N2CCCC2C(O)=O)C(=O)Nc2c1cccc2
• InChI: InChI=1/C19H23N3O5/c1-2-3-9-14(17(24)21-11-6-10-15(21)18(25)26)22-16(23)12-7-4-5-8-13(12)20-19(22)27/h4-5,7-8,14-15H,2-3,6,9-11H2,1H3,(H,20,27)(H,25,26)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=63.3802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.409 g/mol
• logS: -4.00613
• SlogP: 2.3087
• Reactive groups: 0

Topological Properties

• Globularity: 0.12315
• Sterimol/B1: 2.47012
• Sterimol/B2: 3.99768
• Sterimol/B3: 4.24411
• Sterimol/B4: 10.9377
• Sterimol/L: 15.4358

Surface and Volume Properties

• Accessible surface: 622.916
• Positive charged surface: 401.758
• Negative charged surface: 221.158
• Volume: 342.875
• Hydrophobic surface: 431.017
• Hydrophilic surface: 191.899

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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