IBS-ZINC04740139

MMsINC code: MMs01891195

• Type: Neutral
• Formula: C₁₆H₂₀ClN₃O₂
• SMILES: Clc1cc(NC(=O)CC2NC3C(NC2=O)CCCC3)ccc1
• InChI: InChI=1/C16H20ClN3O2/c17-10-4-3-5-11(8-10)18-15(21)9-14-16(22)20-13-7-2-1-6-12(13)19-14/h3-5,8,12-14,19H,1-2,6-7,9H2,(H,18,21)(H,20,22)/t12-,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=71.9979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.808 g/mol
• logS: -3.24745
• SlogP: 2.0678
• Reactive groups: 0

Topological Properties

• Globularity: 0.105432
• Sterimol/B1: 2.52529
• Sterimol/B2: 4.15223
• Sterimol/B3: 5.55644
• Sterimol/B4: 5.91797
• Sterimol/L: 15.5735

Surface and Volume Properties

• Accessible surface: 550.079
• Positive charged surface: 339.436
• Negative charged surface: 210.643
• Volume: 297.5
• Hydrophobic surface: 446.709
• Hydrophilic surface: 103.37

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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