ENAMINE-ZINC03296396

MMsINC code: MMs01356124

• Type: Neutral
• Formula: C₂₅H₂₈N₂O₃
• SMILES: O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)Nc1ccccc1C(CC)C
• InChI: InChI=1/C25H28N2O3/c1-3-16(2)18-8-4-6-10-21(18)27-24(28)15-30-25(29)17-12-13-23-20(14-17)19-9-5-7-11-22(19)26-23/h4,6,8,10,12-14,16,26H,3,5,7,9,11,15H2,1-2H3,(H,27,28)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=101.011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.51 g/mol
• logS: -6.84788
• SlogP: 5.35564
• Reactive groups: 0

Topological Properties

• Globularity: 0.0169039
• Sterimol/B1: 1.969
• Sterimol/B2: 2.69386
• Sterimol/B3: 4.44443
• Sterimol/B4: 8.78996
• Sterimol/L: 21.1554

Surface and Volume Properties

• Accessible surface: 724.549
• Positive charged surface: 488.242
• Negative charged surface: 230.049
• Volume: 402.875
• Hydrophobic surface: 581.578
• Hydrophilic surface: 142.971

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: 1
• Oprea's lead like rule: 1