ENAMINE-ZINC03353032

MMsINC code: MMs01390814

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₅
• SMILES: O1c2cc(ccc2OC1)CNC(=O)CN1C(=O)C2(NC1=O)CCCCC2C
• InChI: InChI=1/C19H23N3O5/c1-12-4-2-3-7-19(12)17(24)22(18(25)21-19)10-16(23)20-9-13-5-6-14-15(8-13)27-11-26-14/h5-6,8,12H,2-4,7,9-11H2,1H3,(H,20,23)(H,21,25)/t12-,19+/m1/s1

Potential Energy
Epot(MMFF94)=43.8746 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.409 g/mol
• logS: -3.60297
• SlogP: 1.7986
• Reactive groups: 0

Topological Properties

• Globularity: 0.0500676
• Sterimol/B1: 2.52384
• Sterimol/B2: 2.93145
• Sterimol/B3: 4.72151
• Sterimol/B4: 5.55361
• Sterimol/L: 19.8242

Surface and Volume Properties

• Accessible surface: 610.947
• Positive charged surface: 423.239
• Negative charged surface: 187.707
• Volume: 343.375
• Hydrophobic surface: 419.425
• Hydrophilic surface: 191.522

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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