ENAMINE-ZINC04927964

MMsINC code: MMs01565615

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=92.1026 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: 0.0438444
• Sterimol/B1: 2.11334
• Sterimol/B2: 4.49379
• Sterimol/B3: 4.92854
• Sterimol/B4: 5.9463
• Sterimol/L: 19.8662

Surface and Volume Properties

• Accessible surface: 675.483
• Positive charged surface: 410.346
• Negative charged surface: 265.137
• Volume: 368.625
• Hydrophobic surface: 541.534
• Hydrophilic surface: 133.949

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