IBS-ZINC02586313

MMsINC code: MMs01869511

• Type: Neutral
• Formula: C₂₅H₂₈N₂O₄
• SMILES: O(CC=C)c1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C25H28N2O4/c1-5-16-31-20-12-10-18(11-13-20)22-21(23(28)19-8-6-17(2)7-9-19)24(29)25(30)27(22)15-14-26(3)4/h5-13,21-22H,1,14-16H2,2-4H3/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=103.267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.509 g/mol
• logS: -4.67936
• SlogP: 3.16842
• Reactive groups: 0

Topological Properties

• Globularity: 0.102072
• Sterimol/B1: 3.95401
• Sterimol/B2: 5.21298
• Sterimol/B3: 7.89503
• Sterimol/B4: 8.95032
• Sterimol/L: 16.3561

Surface and Volume Properties

• Accessible surface: 741.681
• Positive charged surface: 465.315
• Negative charged surface: 276.365
• Volume: 422.625
• Hydrophobic surface: 576.377
• Hydrophilic surface: 165.304

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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