AURORAFEINCHEMIE-ZINC05267004

MMsINC code: MMs00473309

• Type: Neutral
• Formula: C₂₂H₂₀N₄O₄
• SMILES: O=C1NC(=Nc2c1cccc2)CCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C22H20N4O4/c27-20(10-9-19-24-17-8-4-2-6-15(17)21(28)26-19)25-18(22(29)30)11-13-12-23-16-7-3-1-5-14(13)16/h1-8,12,18,23H,9-11H2,(H,25,27)(H,29,30)(H,24,26,28)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=59.4503 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.426 g/mol
• logS: -4.24297
• SlogP: 2.53357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0992193
• Sterimol/B1: 2.8939
• Sterimol/B2: 3.28041
• Sterimol/B3: 4.74176
• Sterimol/B4: 8.89173
• Sterimol/L: 16.4945

Surface and Volume Properties

• Accessible surface: 663.503
• Positive charged surface: 393.567
• Negative charged surface: 267.14
• Volume: 369.125
• Hydrophobic surface: 424.596
• Hydrophilic surface: 238.907

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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