ENAMINE-ZINC03593460

MMsINC code: MMs01519428

• Type: Neutral
• Formula: C₂₂H₂₂ClN₃O₃
• SMILES: Clc1ccccc1C1(NC(=O)N(CC(=O)NC2CCCc3c2cccc3)C1=O)C
• InChI: InChI=1/C22H22ClN3O3/c1-22(16-10-4-5-11-17(16)23)20(28)26(21(29)25-22)13-19(27)24-18-12-6-8-14-7-2-3-9-15(14)18/h2-5,7,9-11,18H,6,8,12-13H2,1H3,(H,24,27)(H,25,29)/t18-,22-/m0/s1

Potential Energy
Epot(MMFF94)=86.5701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.889 g/mol
• logS: -5.70522
• SlogP: 3.70777
• Reactive groups: 0

Topological Properties

• Globularity: 0.115631
• Sterimol/B1: 2.76097
• Sterimol/B2: 4.06577
• Sterimol/B3: 6.31439
• Sterimol/B4: 6.57046
• Sterimol/L: 15.0599

Surface and Volume Properties

• Accessible surface: 636.56
• Positive charged surface: 371.781
• Negative charged surface: 264.779
• Volume: 375.875
• Hydrophobic surface: 511.18
• Hydrophilic surface: 125.38

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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