PUBCHEM-ZINC06909980

MMsINC code: MMs03900027

• Type: Neutral
• Formula: C₁₉H₂₄ClN₃O₄
• SMILES: Clc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C19H24ClN3O4/c1-10(2)7-14(17(24)21-11(3)19(26)27)22-18(25)16-9-12-8-13(20)5-6-15(12)23(16)4/h5-6,8-11,14H,7H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t11-,14-/m1/s1

Potential Energy
Epot(MMFF94)=77.6883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.871 g/mol
• logS: -4.65717
• SlogP: 2.9247
• Reactive groups: 0

Topological Properties

• Globularity: 0.102067
• Sterimol/B1: 1.9846
• Sterimol/B2: 3.32941
• Sterimol/B3: 4.8302
• Sterimol/B4: 8.65346
• Sterimol/L: 19.7403

Surface and Volume Properties

• Accessible surface: 641.382
• Positive charged surface: 349.601
• Negative charged surface: 285.54
• Volume: 363.875
• Hydrophobic surface: 442.04
• Hydrophilic surface: 199.342

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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