ASINEX-ZINC01779752

MMsINC code: MMs00257191

• Type: Neutral
• Formula: C₂₁H₁₈ClN₃O₄
• SMILES: Clc1ccc(cc1)C(=O)C=1C(N(CCCn2ccnc2)C(=O)C=1O)c1occc1
• InChI: InChI=1/C21H18ClN3O4/c22-15-6-4-14(5-7-15)19(26)17-18(16-3-1-12-29-16)25(21(28)20(17)27)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,18,27H,2,9-10H2/t18-/m0/s1

Potential Energy
Epot(MMFF94)=63.7611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.845 g/mol
• logS: -4.8428
• SlogP: 4.16
• Reactive groups: 1

Topological Properties

• Globularity: 0.2001
• Sterimol/B1: 2.44771
• Sterimol/B2: 3.42087
• Sterimol/B3: 8.17481
• Sterimol/B4: 10.1825
• Sterimol/L: 15.9233

Surface and Volume Properties

• Accessible surface: 670.404
• Positive charged surface: 363.188
• Negative charged surface: 307.216
• Volume: 370.5
• Hydrophobic surface: 518.889
• Hydrophilic surface: 151.515

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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