ASINEX-ZINC00905963

MMsINC code: MMs00214917

• Type: Tautomer
• Formula: C₂₂H₂₀N₄O₃
• SMILES: O=C1/C(=C(\O)/c2ccccc2)/C(N(CCCn2ccnc2)C1=O)c1cccnc1
• InChI: InChI=1/C22H20N4O3/c27-20(16-6-2-1-3-7-16)18-19(17-8-4-9-23-14-17)26(22(29)21(18)28)12-5-11-25-13-10-24-15-25/h1-4,6-10,13-15,19,27H,5,11-12H2/b20-18+/t19-/m1/s1

Potential Energy
Epot(MMFF94)=93.2126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.427 g/mol
• logS: -3.0988
• SlogP: 3.152
• Reactive groups: 1

Topological Properties

• Globularity: 0.122893
• Sterimol/B1: 2.2879
• Sterimol/B2: 4.05999
• Sterimol/B3: 4.25707
• Sterimol/B4: 9.17473
• Sterimol/L: 17.4676

Surface and Volume Properties

• Accessible surface: 651.796
• Positive charged surface: 420.544
• Negative charged surface: 231.253
• Volume: 370
• Hydrophobic surface: 510.013
• Hydrophilic surface: 141.783

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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