PUBCHEM-ZINC06411779

MMsINC code: MMs03714961

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₄
• SMILES: O1C(CCC1N1C=C(COC(CC)C)C(=NC1=O)N)CO
• InChI: InChI=1/C14H23N3O4/c1-3-9(2)20-8-10-6-17(14(19)16-13(10)15)12-5-4-11(7-18)21-12/h6,9,11-12,18H,3-5,7-8H2,1-2H3,(H2,15,16,19)/t9-,11+,12-/m1/s1

Potential Energy
Epot(MMFF94)=31.3251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.355 g/mol
• logS: -1.88945
• SlogP: 0.9756
• Reactive groups: 0

Topological Properties

• Globularity: 0.111423
• Sterimol/B1: 2.22353
• Sterimol/B2: 2.50537
• Sterimol/B3: 5.60492
• Sterimol/B4: 7.88421
• Sterimol/L: 15.007

Surface and Volume Properties

• Accessible surface: 554.831
• Positive charged surface: 407.796
• Negative charged surface: 147.035
• Volume: 283.625
• Hydrophobic surface: 336.878
• Hydrophilic surface: 217.953

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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