AURORAFEINCHEMIE-ZINC06732241

MMsINC code: MMs00480292

• Type: Neutral
• Formula: C₁₅H₂₃N₃O₄
• SMILES: O(C(C)(C)C)C(=O)NCCCCNc1ncccc1C(O)=O
• InChI: InChI=1/C15H23N3O4/c1-15(2,3)22-14(21)18-9-5-4-8-16-12-11(13(19)20)7-6-10-17-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,17)(H,18,21)(H,19,20)

Potential Energy
Epot(MMFF94)=31.1282 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 309.366 g/mol
• logS: -1.83842
• SlogP: 2.4966
• Reactive groups: 0

Topological Properties

• Globularity: 0.0212257
• Sterimol/B1: 2.42318
• Sterimol/B2: 4.15183
• Sterimol/B3: 4.80947
• Sterimol/B4: 5.64278
• Sterimol/L: 19.4902

Surface and Volume Properties

• Accessible surface: 600.876
• Positive charged surface: 435.989
• Negative charged surface: 164.887
• Volume: 300.875
• Hydrophobic surface: 384.545
• Hydrophilic surface: 216.331

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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