ASINEX-ZINC05027588

MMsINC code: MMs00439051

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: O(CC)c1ccc(cc1C)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C24H28N2O4/c1-5-30-19-12-11-18(15-16(19)2)22(27)20-21(17-9-7-6-8-10-17)26(14-13-25(3)4)24(29)23(20)28/h6-12,15,20-21H,5,13-14H2,1-4H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=96.0582 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -4.19689
• SlogP: 3.00232
• Reactive groups: 0

Topological Properties

• Globularity: 0.0857397
• Sterimol/B1: 4.18923
• Sterimol/B2: 5.38068
• Sterimol/B3: 5.41868
• Sterimol/B4: 6.53993
• Sterimol/L: 19.5088

Surface and Volume Properties

• Accessible surface: 723.895
• Positive charged surface: 479.921
• Negative charged surface: 243.974
• Volume: 405.375
• Hydrophobic surface: 602.056
• Hydrophilic surface: 121.839

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