PUBCHEM-ZINC05446314

MMsINC code: MMs03272219

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₃
• SMILES: O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCN(C)C)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C24H28N2O3/c1-16-6-10-18(11-7-16)21-20(22(27)19-12-8-17(2)9-13-19)23(28)24(29)26(21)15-5-14-25(3)4/h6-13,20-21H,5,14-15H2,1-4H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=81.0794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.499 g/mol
• logS: -4.80844
• SlogP: 3.30214
• Reactive groups: 0

Topological Properties

• Globularity: 0.106072
• Sterimol/B1: 2.02326
• Sterimol/B2: 3.28963
• Sterimol/B3: 5.80778
• Sterimol/B4: 10.6725
• Sterimol/L: 18.3328

Surface and Volume Properties

• Accessible surface: 707.775
• Positive charged surface: 459.838
• Negative charged surface: 247.937
• Volume: 401.75
• Hydrophobic surface: 610.354
• Hydrophilic surface: 97.421

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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