ENAMINE-ZINC03358273

MMsINC code: MMs01394252

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₃
• SMILES: O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)Nc1c(cccc1CC)CC
• InChI: InChI=1/C24H28N2O3/c1-3-17-9-7-10-18(4-2)24(17)26-22(27)16-29-23(28)14-8-11-19-15-25-21-13-6-5-12-20(19)21/h5-7,9-10,12-13,15,25H,3-4,8,11,14,16H2,1-2H3,(H,26,27)

Potential Energy
Epot(MMFF94)=93.5441 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.499 g/mol
• logS: -5.54948
• SlogP: 4.79721
• Reactive groups: 1

Topological Properties

• Globularity: 0.0285315
• Sterimol/B1: 2.25116
• Sterimol/B2: 2.43592
• Sterimol/B3: 4.55427
• Sterimol/B4: 9.15036
• Sterimol/L: 21.1599

Surface and Volume Properties

• Accessible surface: 733.629
• Positive charged surface: 463.595
• Negative charged surface: 264.367
• Volume: 398.625
• Hydrophobic surface: 573.265
• Hydrophilic surface: 160.364

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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