ASINEX-ZINC04755646

MMsINC code: MMs00369453

• Type: Neutral
• Formula: C₂₅H₂₈N₂O₄
• SMILES: O1CCN(CC1)CCCN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C25H28N2O4/c1-18-8-10-20(11-9-18)23(28)21-22(19-6-3-2-4-7-19)27(25(30)24(21)29)13-5-12-26-14-16-31-17-15-26/h2-4,6-11,21-22H,5,12-17H2,1H3/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=98.6486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.509 g/mol
• logS: -4.626
• SlogP: 2.76432
• Reactive groups: 0

Topological Properties

• Globularity: 0.0853048
• Sterimol/B1: 3.09773
• Sterimol/B2: 4.10771
• Sterimol/B3: 5.50401
• Sterimol/B4: 9.62154
• Sterimol/L: 19.3426

Surface and Volume Properties

• Accessible surface: 723.171
• Positive charged surface: 468.423
• Negative charged surface: 254.748
• Volume: 415
• Hydrophobic surface: 611.237
• Hydrophilic surface: 111.934

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