MAYBRIDGE-ZINC01044529

MMsINC code: MMs02155592

• Type: Neutral
• Formula: C₂₀H₂₀ClN₃O₃
• SMILES: Clc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCNC1=O
• InChI: InChI=1/C20H20ClN3O3/c21-14-10-8-13(9-11-14)18(25)23-16-6-2-1-5-15(16)19(26)24-17-7-3-4-12-22-20(17)27/h1-2,5-6,8-11,17H,3-4,7,12H2,(H,22,27)(H,23,25)(H,24,26)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=124.722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.851 g/mol
• logS: -5.16201
• SlogP: 2.9908
• Reactive groups: 0

Topological Properties

• Globularity: 0.0791222
• Sterimol/B1: 2.81273
• Sterimol/B2: 3.46732
• Sterimol/B3: 4.41504
• Sterimol/B4: 9.11552
• Sterimol/L: 16.6927

Surface and Volume Properties

• Accessible surface: 618.513
• Positive charged surface: 334.464
• Negative charged surface: 284.049
• Volume: 347.875
• Hydrophobic surface: 503.947
• Hydrophilic surface: 114.566

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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