ASINEX-ZINC00626483

MMsINC code: MMs00142774

• Type: Neutral
• Formula: C₂₁H₁₉N₃O₃
• SMILES: O=C1C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1cccnc1
• InChI: InChI=1/C21H19N3O3/c1-13(25)18-19(15-5-4-9-22-11-15)24(21(27)20(18)26)10-8-14-12-23-17-7-3-2-6-16(14)17/h2-7,9,11-12,18-19,23H,8,10H2,1H3/t18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=63.3062 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.401 g/mol
• logS: -2.86153
• SlogP: 2.55867
• Reactive groups: 0

Topological Properties

• Globularity: 0.113802
• Sterimol/B1: 2.72398
• Sterimol/B2: 2.77319
• Sterimol/B3: 5.17367
• Sterimol/B4: 8.25175
• Sterimol/L: 16.1817

Surface and Volume Properties

• Accessible surface: 607.865
• Positive charged surface: 349.417
• Negative charged surface: 254.043
• Volume: 342.375
• Hydrophobic surface: 444.457
• Hydrophilic surface: 163.408

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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