ASINEX-ZINC01825938

MMsINC code: MMs00258758

• Type: Neutral
• Formula: C₂₁H₁₉N₅O₃
• SMILES: O(CCC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\1/c2c(NC/1=O)cccc2
• InChI: InChI=1/C21H19N5O3/c1-2-11-29-14-9-7-13(8-10-14)17-12-18(24-23-17)20(27)26-25-19-15-5-3-4-6-16(15)22-21(19)28/h3-10,12H,2,11H2,1H3,(H,23,24)(H,26,27)(H,22,25,28)

Potential Energy
Epot(MMFF94)=130.116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.415 g/mol
• logS: -5.75138
• SlogP: 2.9517
• Reactive groups: 0

Topological Properties

• Globularity: 0.00353269
• Sterimol/B1: 2.42698
• Sterimol/B2: 2.58972
• Sterimol/B3: 4.45363
• Sterimol/B4: 5.52105
• Sterimol/L: 23.0816

Surface and Volume Properties

• Accessible surface: 672.088
• Positive charged surface: 383.191
• Negative charged surface: 288.897
• Volume: 361.125
• Hydrophobic surface: 434.33
• Hydrophilic surface: 237.758

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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