CHEMDIV-ZINC00248260

MMsINC code: MMs00845984

• Type: Neutral
• Formula: C₁₈H₂₈N₂O₃
• SMILES: o1cccc1CNC(=O)C(NC(=O)C1CCCCC1)CC(C)C
• InChI: InChI=1/C18H28N2O3/c1-13(2)11-16(18(22)19-12-15-9-6-10-23-15)20-17(21)14-7-4-3-5-8-14/h6,9-10,13-14,16H,3-5,7-8,11-12H2,1-2H3,(H,19,22)(H,20,21)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=50.5513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.433 g/mol
• logS: -4.86909
• SlogP: 3.2734
• Reactive groups: 0

Topological Properties

• Globularity: 0.0789092
• Sterimol/B1: 2.25914
• Sterimol/B2: 2.60807
• Sterimol/B3: 5.0499
• Sterimol/B4: 7.53418
• Sterimol/L: 18.0147

Surface and Volume Properties

• Accessible surface: 612.797
• Positive charged surface: 416.134
• Negative charged surface: 196.663
• Volume: 327.75
• Hydrophobic surface: 496.206
• Hydrophilic surface: 116.591

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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