ASINEX-ZINC05014441

MMsINC code: MMs00435702

• Type: Neutral
• Formula: C₂₄H₂₆N₂O₅
• SMILES: O=C1C(C(=O)c2ccc(cc2)C)C(N(CCCC(O)=O)C1=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C24H26N2O5/c1-15-6-8-17(9-7-15)22(29)20-21(16-10-12-18(13-11-16)25(2)3)26(24(31)23(20)30)14-4-5-19(27)28/h6-13,20-21H,4-5,14H2,1-3H3,(H,27,28)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=96.6096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.481 g/mol
• logS: -4.2418
• SlogP: 2.97282
• Reactive groups: 0

Topological Properties

• Globularity: 0.127241
• Sterimol/B1: 3.57895
• Sterimol/B2: 4.99113
• Sterimol/B3: 7.0573
• Sterimol/B4: 7.59107
• Sterimol/L: 17.1991

Surface and Volume Properties

• Accessible surface: 726.529
• Positive charged surface: 456.812
• Negative charged surface: 269.717
• Volume: 408
• Hydrophobic surface: 529.296
• Hydrophilic surface: 197.233

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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