PUBCHEM-ZINC06382267

MMsINC code: MMs03696945

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: OC1=C(C(=O)c2cc(ccc2C)C)C(N(CCCN(C)C)C1=O)c1cc(O)ccc1
• InChI: InChI=1/C24H28N2O4/c1-15-9-10-16(2)19(13-15)22(28)20-21(17-7-5-8-18(27)14-17)26(24(30)23(20)29)12-6-11-25(3)4/h5,7-10,13-14,21,27,29H,6,11-12H2,1-4H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=89.7661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -4.54815
• SlogP: 3.63454
• Reactive groups: 1

Topological Properties

• Globularity: 0.2594
• Sterimol/B1: 3.36651
• Sterimol/B2: 5.10438
• Sterimol/B3: 6.34785
• Sterimol/B4: 7.3082
• Sterimol/L: 16.5694

Surface and Volume Properties

• Accessible surface: 654.552
• Positive charged surface: 445.849
• Negative charged surface: 208.702
• Volume: 403.625
• Hydrophobic surface: 517.01
• Hydrophilic surface: 137.542

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1