AURORAFEINCHEMIE-ZINC04000324

MMsINC code: MMs00460571

• Type: Neutral
• Formula: C₁₉H₂₄ClN₃O₄
• SMILES: Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(CC)C)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C19H24ClN3O4/c1-5-10(2)16(18(25)21-11(3)19(26)27)22-17(24)15-9-12-8-13(20)6-7-14(12)23(15)4/h6-11,16H,5H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t10-,11+,16+/m1/s1

Potential Energy
Epot(MMFF94)=58.6416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.871 g/mol
• logS: -4.34372
• SlogP: 2.9247
• Reactive groups: 0

Topological Properties

• Globularity: 0.102717
• Sterimol/B1: 2.2431
• Sterimol/B2: 3.42769
• Sterimol/B3: 5.41468
• Sterimol/B4: 8.97159
• Sterimol/L: 18.7394

Surface and Volume Properties

• Accessible surface: 657.742
• Positive charged surface: 376.457
• Negative charged surface: 276.137
• Volume: 365
• Hydrophobic surface: 451.251
• Hydrophilic surface: 206.491

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