PUBCHEM-ZINC05948817

MMsINC code: MMs03456769

• Type: Neutral
• Formula: C₂₀H₁₉ClN₄O₄
• SMILES: Clc1cc(NC(=O)NCC(=O)NC(Cc2c3c([nH]c2)cccc3)C(O)=O)ccc1
• InChI: InChI=1/C20H19ClN4O4/c21-13-4-3-5-14(9-13)24-20(29)23-11-18(26)25-17(19(27)28)8-12-10-22-16-7-2-1-6-15(12)16/h1-7,9-10,17,22H,8,11H2,(H,25,26)(H,27,28)(H2,23,24,29)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=64.7554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.849 g/mol
• logS: -4.45016
• SlogP: 2.75487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775853
• Sterimol/B1: 2.41759
• Sterimol/B2: 3.62198
• Sterimol/B3: 5.87299
• Sterimol/B4: 8.17848
• Sterimol/L: 18.2695

Surface and Volume Properties

• Accessible surface: 691.22
• Positive charged surface: 369.287
• Negative charged surface: 318.039
• Volume: 367.125
• Hydrophobic surface: 463.306
• Hydrophilic surface: 227.914

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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