PUBCHEM-ZINC01348439

MMsINC code: MMs02798404

• Type: Neutral
• Formula: C₁₉H₂₀ClN₃O₂
• SMILES: Clc1ccc(NC(=O)N2C3CC(O)(CC2CC3)c2cccnc2)cc1
• InChI: InChI=1/C19H20ClN3O2/c20-14-3-5-15(6-4-14)22-18(24)23-16-7-8-17(23)11-19(25,10-16)13-2-1-9-21-12-13/h1-6,9,12,16-17,25H,7-8,10-11H2,(H,22,24)/t16-,17+,19-

Potential Energy
Epot(MMFF94)=337.624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.841 g/mol
• logS: -3.46847
• SlogP: 4.093
• Reactive groups: 0

Topological Properties

• Globularity: 0.0916181
• Sterimol/B1: 3.00559
• Sterimol/B2: 3.77398
• Sterimol/B3: 4.13802
• Sterimol/B4: 5.3584
• Sterimol/L: 18.008

Surface and Volume Properties

• Accessible surface: 558.705
• Positive charged surface: 330.98
• Negative charged surface: 227.725
• Volume: 321.125
• Hydrophobic surface: 467.146
• Hydrophilic surface: 91.559

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