ASINEX-ZINC05045396

MMsINC code: MMs00440294

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅
• SMILES: O(C)c1cc(ccc1O)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1cc(ccc1C)C
• InChI: InChI=1/C24H28N2O5/c1-14-6-7-15(2)17(12-14)22(28)20-21(16-8-9-18(27)19(13-16)31-5)26(11-10-25(3)4)24(30)23(20)29/h6-9,12-13,21,27,29H,10-11H2,1-5H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=108.874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.497 g/mol
• logS: -4.39676
• SlogP: 3.25304
• Reactive groups: 1

Topological Properties

• Globularity: 0.172111
• Sterimol/B1: 3.02346
• Sterimol/B2: 3.98159
• Sterimol/B3: 6.27406
• Sterimol/B4: 8.84245
• Sterimol/L: 16.5099

Surface and Volume Properties

• Accessible surface: 701.157
• Positive charged surface: 520.611
• Negative charged surface: 180.546
• Volume: 415.25
• Hydrophobic surface: 556.229
• Hydrophilic surface: 144.928

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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