ENAMINE-ZINC03312643

MMsINC code: MMs01364920

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₃
• SMILES: O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)NC1CCCCC1C
• InChI: InChI=1/C20H24N2O3/c1-13-7-3-5-9-17(13)22-19(23)12-25-20(24)16-11-14(2)21-18-10-6-4-8-15(16)18/h4,6,8,10-11,13,17H,3,5,7,9,12H2,1-2H3,(H,22,23)/t13-,17+/m0/s1

Potential Energy
Epot(MMFF94)=77.4921 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.423 g/mol
• logS: -4.51402
• SlogP: 3.39492
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587286
• Sterimol/B1: 1.969
• Sterimol/B2: 4.31866
• Sterimol/B3: 4.5263
• Sterimol/B4: 8.89009
• Sterimol/L: 17.5695

Surface and Volume Properties

• Accessible surface: 621.926
• Positive charged surface: 410.359
• Negative charged surface: 206.524
• Volume: 336.25
• Hydrophobic surface: 525.277
• Hydrophilic surface: 96.649

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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