ENAMINE-ZINC04477811

MMsINC code: MMs01540638

• Type: Neutral
• Formula: C₁₉H₂₄ClN₃O₃
• SMILES: Clc1ccccc1C1(NC(=O)N(CC(=O)NC2CCCCC2C)C1=O)C
• InChI: InChI=1/C19H24ClN3O3/c1-12-7-3-6-10-15(12)21-16(24)11-23-17(25)19(2,22-18(23)26)13-8-4-5-9-14(13)20/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H,21,24)(H,22,26)/t12-,15-,19-/m1/s1

Potential Energy
Epot(MMFF94)=62.162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.872 g/mol
• logS: -4.70937
• SlogP: 3.1134
• Reactive groups: 0

Topological Properties

• Globularity: 0.0608744
• Sterimol/B1: 2.13427
• Sterimol/B2: 3.23354
• Sterimol/B3: 4.19748
• Sterimol/B4: 6.95633
• Sterimol/L: 17.9034

Surface and Volume Properties

• Accessible surface: 618.121
• Positive charged surface: 382.523
• Negative charged surface: 235.599
• Volume: 348.375
• Hydrophobic surface: 472.659
• Hydrophilic surface: 145.462

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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