CHEMBLOCK-ZINC04625530

MMsINC code: MMs00565375

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃
• SMILES: O1C(CC(C)(C)c2ccccc2)(C)C(O)(N(CCc2[nH]cnc2)C1=O)C
• InChI: InChI=1/C20H27N3O3/c1-18(2,15-8-6-5-7-9-15)13-19(3)20(4,25)23(17(24)26-19)11-10-16-12-21-14-22-16/h5-9,12,14,25H,10-11,13H2,1-4H3,(H,21,22)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=143.655 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.454 g/mol
• logS: -4.03871
• SlogP: 3.23947
• Reactive groups: 0

Topological Properties

• Globularity: 0.112594
• Sterimol/B1: 2.23108
• Sterimol/B2: 2.77315
• Sterimol/B3: 5.08725
• Sterimol/B4: 7.57609
• Sterimol/L: 17.8389

Surface and Volume Properties

• Accessible surface: 590.756
• Positive charged surface: 391.898
• Negative charged surface: 198.858
• Volume: 351.125
• Hydrophobic surface: 415.766
• Hydrophilic surface: 174.99

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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