CHEMDIV-ZINC00248365

MMsINC code: MMs00845996

• Type: Neutral
• Formula: C₁₉H₂₇FN₂O₂
• SMILES: Fc1ccccc1NC(=O)C(NC(=O)C1CCCCC1)CC(C)C
• InChI: InChI=1/C19H27FN2O2/c1-13(2)12-17(22-18(23)14-8-4-3-5-9-14)19(24)21-16-11-7-6-10-15(16)20/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H,21,24)(H,22,23)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=81.6417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.435 g/mol
• logS: -5.46846
• SlogP: 3.8754
• Reactive groups: 0

Topological Properties

• Globularity: 0.0742189
• Sterimol/B1: 2.46204
• Sterimol/B2: 2.93347
• Sterimol/B3: 4.89866
• Sterimol/B4: 8.61655
• Sterimol/L: 16.5744

Surface and Volume Properties

• Accessible surface: 614.616
• Positive charged surface: 412.961
• Negative charged surface: 201.655
• Volume: 334.5
• Hydrophobic surface: 530.091
• Hydrophilic surface: 84.525

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1