CHEMDIV-ZINC04575625

MMsINC code: MMs00938302

• Type: Neutral
• Formula: C₂₂H₂₄ClN₃O₃
• SMILES: Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC2CCCCC2C)cc1
• InChI: InChI=1/C22H24ClN3O3/c1-14-6-2-4-8-18(14)24-20(27)22(29)17-7-3-5-9-19(17)25-21(28)26(22)16-12-10-15(23)11-13-16/h3,5,7,9-14,18,29H,2,4,6,8H2,1H3,(H,24,27)(H,25,28)/t14-,18+,22-/m1/s1

Potential Energy
Epot(MMFF94)=88.5542 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.905 g/mol
• logS: -5.70165
• SlogP: 4.5436
• Reactive groups: 0

Topological Properties

• Globularity: 0.258746
• Sterimol/B1: 2.36668
• Sterimol/B2: 3.51731
• Sterimol/B3: 4.92424
• Sterimol/B4: 8.80621
• Sterimol/L: 14.3242

Surface and Volume Properties

• Accessible surface: 602.373
• Positive charged surface: 338.345
• Negative charged surface: 264.028
• Volume: 380.25
• Hydrophobic surface: 491.321
• Hydrophilic surface: 111.052

Pharmacophoric Properties

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