ASINEX-ZINC05000495

MMsINC code: MMs00429555

• Type: Neutral
• Formula: C₂₁H₂₁N₃O₄
• SMILES: O(C)c1c2c(nccc2)c(NC(=O)CN2C(=O)C3C(C4CC3CC4)C2=O)cc1
• InChI: InChI=1/C21H21N3O4/c1-28-15-7-6-14(19-13(15)3-2-8-22-19)23-16(25)10-24-20(26)17-11-4-5-12(9-11)18(17)21(24)27/h2-3,6-8,11-12,17-18H,4-5,9-10H2,1H3,(H,23,25)/t11-,12+,17-,18+

Potential Energy
Epot(MMFF94)=129.144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.416 g/mol
• logS: -4.33758
• SlogP: 2.213
• Reactive groups: 0

Topological Properties

• Globularity: 0.0669047
• Sterimol/B1: 2.09637
• Sterimol/B2: 4.19019
• Sterimol/B3: 4.19317
• Sterimol/B4: 8.87336
• Sterimol/L: 15.9427

Surface and Volume Properties

• Accessible surface: 602.678
• Positive charged surface: 435.936
• Negative charged surface: 161.572
• Volume: 345
• Hydrophobic surface: 487.028
• Hydrophilic surface: 115.65

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1