PUBCHEM-ZINC02532104

MMsINC code: MMs02895626

• Type: Neutral
• Formula: C₂₈H₂₅Cl₂N₅O₃
• SMILES: Clc1cc(ccc1Cl)C(=O)NCC(=O)N\N=C\c1cn(nc1-c1ccc(OCCC)cc1)-c1ccccc1
• InChI: InChI=1/C28H25Cl2N5O3/c1-2-14-38-23-11-8-19(9-12-23)27-21(18-35(34-27)22-6-4-3-5-7-22)16-32-33-26(36)17-31-28(37)20-10-13-24(29)25(30)15-20/h3-13,15-16,18H,2,14,17H2,1H3,(H,31,37)(H,33,36)/b32-16+

Potential Energy
Epot(MMFF94)=151.272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.446 g/mol
• logS: -8.30775
• SlogP: 5.515
• Reactive groups: 0

Topological Properties

• Globularity: 0.0122615
• Sterimol/B1: 2.13889
• Sterimol/B2: 2.5476
• Sterimol/B3: 4.00537
• Sterimol/B4: 12.4244
• Sterimol/L: 24.2209

Surface and Volume Properties

• Accessible surface: 864.399
• Positive charged surface: 459.543
• Negative charged surface: 404.856
• Volume: 499.5
• Hydrophobic surface: 702.875
• Hydrophilic surface: 161.524

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0