ENAMINE-ZINC03456683

MMsINC code: MMs01454440

• Type: Neutral
• Formula: C₂₂H₂₂ClN₃O₃
• SMILES: Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC2CCCc3c2cccc3)C1=O)C
• InChI: InChI=1/C22H22ClN3O3/c1-22(15-9-11-16(23)12-10-15)20(28)26(21(29)25-22)13-19(27)24-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H,24,27)(H,25,29)/t18-,22-/m1/s1

Potential Energy
Epot(MMFF94)=68.3333 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: 0.0482858
• Sterimol/B1: 1.969
• Sterimol/B2: 4.76491
• Sterimol/B3: 5.11942
• Sterimol/B4: 5.81972
• Sterimol/L: 19.4376

Surface and Volume Properties

• Accessible surface: 654.902
• Positive charged surface: 360.568
• Negative charged surface: 294.334
• Volume: 375.25
• Hydrophobic surface: 528.847
• Hydrophilic surface: 126.055

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