CHEMBRIDGE-ZINC01053372

MMsINC code: MMs00653577

• Type: Neutral
• Formula: C₁₉H₂₁NO₂
• SMILES: O1CCCC1C(NC(=O)c1ccc(cc1)-c1ccccc1)C
• InChI: InChI=1/C19H21NO2/c1-14(18-8-5-13-22-18)20-19(21)17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3,(H,20,21)/t14-,18+/m0/s1

Potential Energy
Epot(MMFF94)=84.5892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 295.382 g/mol
• logS: -4.97962
• SlogP: 3.6509
• Reactive groups: 0

Topological Properties

• Globularity: 0.0224615
• Sterimol/B1: 2.13552
• Sterimol/B2: 3.27313
• Sterimol/B3: 4.62872
• Sterimol/B4: 5.63681
• Sterimol/L: 18.5919

Surface and Volume Properties

• Accessible surface: 570.913
• Positive charged surface: 343.127
• Negative charged surface: 215.05
• Volume: 302
• Hydrophobic surface: 510.036
• Hydrophilic surface: 60.877

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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