BACHEM-ZINC04899664

MMsINC code: MMs00485173

• Type: Neutral
• Formula: C₂₀H₃₂ClN₃O₃
• SMILES: ClCC(O)CNC(C(C)C)C(=O)NC(CC(C)C)C(=O)Nc1ccccc1
• InChI: InChI=1/C20H32ClN3O3/c1-13(2)10-17(19(26)23-15-8-6-5-7-9-15)24-20(27)18(14(3)4)22-12-16(25)11-21/h5-9,13-14,16-18,22,25H,10-12H2,1-4H3,(H,23,26)(H,24,27)/t16-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=113.821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.947 g/mol
• logS: -4.37939
• SlogP: 2.3699
• Reactive groups: 1

Topological Properties

• Globularity: 0.0788003
• Sterimol/B1: 2.23013
• Sterimol/B2: 3.10577
• Sterimol/B3: 5.42423
• Sterimol/B4: 8.38519
• Sterimol/L: 19.8447

Surface and Volume Properties

• Accessible surface: 708.383
• Positive charged surface: 433.526
• Negative charged surface: 274.857
• Volume: 395.625
• Hydrophobic surface: 481.043
• Hydrophilic surface: 227.34

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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