ENAMINE-ZINC05060416

MMsINC code: MMs01580239

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₃
• SMILES: O(C(=O)c1ncccc1)C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C19H20N2O3/c1-13(24-19(23)17-10-4-5-12-20-17)18(22)21-16-11-6-8-14-7-2-3-9-15(14)16/h2-5,7,9-10,12-13,16H,6,8,11H2,1H3,(H,21,22)/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=89.1902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.38 g/mol
• logS: -3.82993
• SlogP: 2.91617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0701495
• Sterimol/B1: 2.13279
• Sterimol/B2: 4.33453
• Sterimol/B3: 5.42375
• Sterimol/B4: 5.88753
• Sterimol/L: 17.2731

Surface and Volume Properties

• Accessible surface: 589.58
• Positive charged surface: 373.771
• Negative charged surface: 215.809
• Volume: 315.625
• Hydrophobic surface: 480.857
• Hydrophilic surface: 108.723

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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