ENAMINE-ZINC04927960

MMsINC code: MMs01565613

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄
• SMILES: O(C(=O)c1cc(NC(=O)C)ccc1)C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C22H24N2O4/c1-14(28-22(27)17-9-5-10-18(13-17)23-15(2)25)21(26)24-20-12-6-8-16-7-3-4-11-19(16)20/h3-5,7,9-11,13-14,20H,6,8,12H2,1-2H3,(H,23,25)(H,24,26)/t14-,20-/m1/s1

Potential Energy
Epot(MMFF94)=91.7292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.444 g/mol
• logS: -5.1446
• SlogP: 3.47957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0487484
• Sterimol/B1: 2.06425
• Sterimol/B2: 4.06386
• Sterimol/B3: 5.12938
• Sterimol/B4: 5.87303
• Sterimol/L: 19.838

Surface and Volume Properties

• Accessible surface: 665.482
• Positive charged surface: 412.556
• Negative charged surface: 252.926
• Volume: 369.25
• Hydrophobic surface: 531.731
• Hydrophilic surface: 133.751

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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