ENAMINE-ZINC04515428

MMsINC code: MMs01544922

• Type: Neutral
• Formula: C₁₈H₂₂ClN₃O₃
• SMILES: Clc1cc(NC(=O)CN2C(=O)C3(NC2=O)CCCCC3C)ccc1C
• InChI: InChI=1/C18H22ClN3O3/c1-11-6-7-13(9-14(11)19)20-15(23)10-22-16(24)18(21-17(22)25)8-4-3-5-12(18)2/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,20,23)(H,21,25)/t12-,18-/m1/s1

Potential Energy
Epot(MMFF94)=57.0337 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.845 g/mol
• logS: -4.59859
• SlogP: 3.08762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0831703
• Sterimol/B1: 3.54294
• Sterimol/B2: 3.84753
• Sterimol/B3: 4.64355
• Sterimol/B4: 5.71884
• Sterimol/L: 16.5966

Surface and Volume Properties

• Accessible surface: 592.697
• Positive charged surface: 359.206
• Negative charged surface: 233.49
• Volume: 330.625
• Hydrophobic surface: 462.88
• Hydrophilic surface: 129.817

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