ENAMINE-ZINC03610947

MMsINC code: MMs01523987

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=64.6258 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: 0.0788592
• Sterimol/B1: 2.51496
• Sterimol/B2: 3.26375
• Sterimol/B3: 4.52067
• Sterimol/B4: 6.91571
• Sterimol/L: 16.7483

Surface and Volume Properties

• Accessible surface: 607.193
• Positive charged surface: 370.622
• Negative charged surface: 236.57
• Volume: 348.625
• Hydrophobic surface: 469.545
• Hydrophilic surface: 137.648

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