CHEMBLOCK-ZINC00221873

MMsINC code: MMs00502845

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₃
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC1CCCCC1
• InChI: InChI=1/C19H28N2O3/c1-14(2)17(18(22)20-16-11-7-4-8-12-16)21-19(23)24-13-15-9-5-3-6-10-15/h3,5-6,9-10,14,16-17H,4,7-8,11-13H2,1-2H3,(H,20,22)(H,21,23)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=37.747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.444 g/mol
• logS: -3.98229
• SlogP: 3.6527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0634039
• Sterimol/B1: 2.454
• Sterimol/B2: 3.18534
• Sterimol/B3: 4.87766
• Sterimol/B4: 7.4804
• Sterimol/L: 19.0323

Surface and Volume Properties

• Accessible surface: 632.327
• Positive charged surface: 436.155
• Negative charged surface: 196.172
• Volume: 343.5
• Hydrophobic surface: 515.695
• Hydrophilic surface: 116.632

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