ASINEX-ZINC02194308

MMsINC code: MMs00264929

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₄
• SMILES: OC(=O)C(C(CC(=O)NNC(=O)c1ccccc1)C)CCCC
• InChI: InChI=1/C17H24N2O4/c1-3-4-10-14(17(22)23)12(2)11-15(20)18-19-16(21)13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=65.5468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.389 g/mol
• logS: -4.0396
• SlogP: 2.3648
• Reactive groups: 0

Topological Properties

• Globularity: 0.0297015
• Sterimol/B1: 2.26567
• Sterimol/B2: 3.09508
• Sterimol/B3: 3.58167
• Sterimol/B4: 7.16945
• Sterimol/L: 19.6548

Surface and Volume Properties

• Accessible surface: 608.414
• Positive charged surface: 379.049
• Negative charged surface: 229.365
• Volume: 315.5
• Hydrophobic surface: 394.578
• Hydrophilic surface: 213.836

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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