PUBCHEM-ZINC04661643

MMsINC code: MMs03149082

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₂
• SMILES: O=C(N\C(=C\c1ccccc1)\C(=O)NC1CCCCC1C)C
• InChI: InChI=1/C18H24N2O2/c1-13-8-6-7-11-16(13)20-18(22)17(19-14(2)21)12-15-9-4-3-5-10-15/h3-5,9-10,12-13,16H,6-8,11H2,1-2H3,(H,19,21)(H,20,22)/b17-12-/t13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=88.5875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.402 g/mol
• logS: -3.95522
• SlogP: 2.8585
• Reactive groups: 0

Topological Properties

• Globularity: 0.104622
• Sterimol/B1: 2.42884
• Sterimol/B2: 4.06941
• Sterimol/B3: 5.39698
• Sterimol/B4: 5.91807
• Sterimol/L: 15.234

Surface and Volume Properties

• Accessible surface: 539.759
• Positive charged surface: 341.087
• Negative charged surface: 198.673
• Volume: 306.875
• Hydrophobic surface: 467.937
• Hydrophilic surface: 71.822

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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