CHEMDIV-ZINC04821564

MMsINC code: MMs00958224

• Type: Neutral
• Formula: C₂₂H₂₄ClN₃O₃
• SMILES: Clc1cc2c([nH]c(C(O)=O)c2CC(=O)NCCCN(CC)c2ccccc2)cc1
• InChI: InChI=1/C22H24ClN3O3/c1-2-26(16-7-4-3-5-8-16)12-6-11-24-20(27)14-18-17-13-15(23)9-10-19(17)25-21(18)22(28)29/h3-5,7-10,13,25H,2,6,11-12,14H2,1H3,(H,24,27)(H,28,29)

Potential Energy
Epot(MMFF94)=65.3251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.905 g/mol
• logS: -4.98972
• SlogP: 4.09477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0302392
• Sterimol/B1: 2.34337
• Sterimol/B2: 3.47152
• Sterimol/B3: 4.22017
• Sterimol/B4: 9.15223
• Sterimol/L: 19.2034

Surface and Volume Properties

• Accessible surface: 710.245
• Positive charged surface: 411.76
• Negative charged surface: 294.944
• Volume: 392.375
• Hydrophobic surface: 523.226
• Hydrophilic surface: 187.019

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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