ANALYTICONDISCOVERY-ZINC04222689

MMsINC code: MMs00031195

• Type: Neutral
• Formula: C₂₅H₂₆ClN₃O₅
• SMILES: Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CC(CC(O)=O)(C)C)C2=O)cc1
• InChI: InChI=1/C25H26ClN3O5/c1-25(2,13-22(31)32)12-21(30)28-9-10-29-20(14-28)23(33)27-19-8-5-16(11-18(19)24(29)34)15-3-6-17(26)7-4-15/h3-8,11,20H,9-10,12-14H2,1-2H3,(H,27,33)(H,31,32)/t20-/m0/s1

Potential Energy
Epot(MMFF94)=174.055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.952 g/mol
• logS: -6.14393
• SlogP: 3.5031
• Reactive groups: 0

Topological Properties

• Globularity: 0.0301304
• Sterimol/B1: 3.07965
• Sterimol/B2: 3.742
• Sterimol/B3: 4.13278
• Sterimol/B4: 5.95403
• Sterimol/L: 24.0264

Surface and Volume Properties

• Accessible surface: 729.909
• Positive charged surface: 406.71
• Negative charged surface: 312.819
• Volume: 432.75
• Hydrophobic surface: 515.269
• Hydrophilic surface: 214.64

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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