ENAMINE-ZINC04477854

MMsINC code: MMs01540659

• Type: Neutral
• Formula: C₂₂H₂₆ClN₃O₃
• SMILES: Clc1ccccc1C1(NC(=O)N(CC(=O)NC23CC4CC(C2)CC(C3)C4)C1=O)C
• InChI: InChI=1/C22H26ClN3O3/c1-21(16-4-2-3-5-17(16)23)19(28)26(20(29)25-21)12-18(27)24-22-9-13-6-14(10-22)8-15(7-13)11-22/h2-5,13-15H,6-12H2,1H3,(H,24,27)(H,25,29)/t13-,14+,15-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=88.2187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.921 g/mol
• logS: -5.86294
• SlogP: 3.5035
• Reactive groups: 0

Topological Properties

• Globularity: 0.0824391
• Sterimol/B1: 2.27242
• Sterimol/B2: 3.27765
• Sterimol/B3: 5.63854
• Sterimol/B4: 5.82931
• Sterimol/L: 18.0939

Surface and Volume Properties

• Accessible surface: 629.951
• Positive charged surface: 409.754
• Negative charged surface: 220.197
• Volume: 375.75
• Hydrophobic surface: 511.474
• Hydrophilic surface: 118.477

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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