PUBCHEM-ZINC06026638

MMsINC code: MMs03501545

• Type: Neutral
• Formula: C₁₉H₂₂N₂O₃
• SMILES: O(CC)c1ccc(cc1)C(N1CCCC1C(O)=O)c1cccnc1
• InChI: InChI=1/C19H22N2O3/c1-2-24-16-9-7-14(8-10-16)18(15-5-3-11-20-13-15)21-12-4-6-17(21)19(22)23/h3,5,7-11,13,17-18H,2,4,6,12H2,1H3,(H,22,23)/t17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=94.5549 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.396 g/mol
• logS: -2.6919
• SlogP: 3.2142
• Reactive groups: 0

Topological Properties

• Globularity: 0.117246
• Sterimol/B1: 3.21317
• Sterimol/B2: 4.65857
• Sterimol/B3: 5.78789
• Sterimol/B4: 5.98373
• Sterimol/L: 15.6473

Surface and Volume Properties

• Accessible surface: 571.512
• Positive charged surface: 405.852
• Negative charged surface: 165.66
• Volume: 320.25
• Hydrophobic surface: 460.068
• Hydrophilic surface: 111.444

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