PUBCHEM-ZINC04286532

MMsINC code: MMs03111613

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₃
• SMILES: O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)NC1CCCCC1C
• InChI: InChI=1/C20H26N2O3/c1-14-6-2-4-8-17(14)22-19(23)13-25-20(24)11-10-15-12-21-18-9-5-3-7-16(15)18/h3,5,7,9,12,14,17,21H,2,4,6,8,10-11,13H2,1H3,(H,22,23)/t14-,17-/m1/s1

Potential Energy
Epot(MMFF94)=42.478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.439 g/mol
• logS: -3.84538
• SlogP: 3.33857
• Reactive groups: 1

Topological Properties

• Globularity: 0.0294185
• Sterimol/B1: 2.26451
• Sterimol/B2: 3.07858
• Sterimol/B3: 3.57617
• Sterimol/B4: 6.89333
• Sterimol/L: 19.9365

Surface and Volume Properties

• Accessible surface: 650.554
• Positive charged surface: 443.883
• Negative charged surface: 202.025
• Volume: 346.875
• Hydrophobic surface: 503.171
• Hydrophilic surface: 147.383

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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