ENAMINE-ZINC03236527

MMsINC code: MMs01322278

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₅
• SMILES: O(C)c1cc2C=C(C3NC(=O)NC(=C)C3C(OCC)=O)C(=O)Nc2cc1
• InChI: InChI=1/C18H19N3O5/c1-4-26-17(23)14-9(2)19-18(24)21-15(14)12-8-10-7-11(25-3)5-6-13(10)20-16(12)22/h5-8,14-15H,2,4H2,1,3H3,(H,20,22)(H2,19,21,24)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=43.5379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.366 g/mol
• logS: -3.49143
• SlogP: 1.4051
• Reactive groups: 1

Topological Properties

• Globularity: 0.0723881
• Sterimol/B1: 3.52464
• Sterimol/B2: 4.09139
• Sterimol/B3: 4.77454
• Sterimol/B4: 5.64186
• Sterimol/L: 18.7196

Surface and Volume Properties

• Accessible surface: 599.764
• Positive charged surface: 398.36
• Negative charged surface: 201.404
• Volume: 323.5
• Hydrophobic surface: 368.829
• Hydrophilic surface: 230.935

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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