IBS-ZINC02161053

MMsINC code: MMs01797667

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₄
• SMILES: O=C1N(C=Nc2c1cccc2)CCCCCC(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C19H25N3O4/c1-13(2)17(19(25)26)21-16(23)10-4-3-7-11-22-12-20-15-9-6-5-8-14(15)18(22)24/h5-6,8-9,12-13,17H,3-4,7,10-11H2,1-2H3,(H,21,23)(H,25,26)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=48.9912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.426 g/mol
• logS: -3.36813
• SlogP: 2.588
• Reactive groups: 0

Topological Properties

• Globularity: 0.0436204
• Sterimol/B1: 2.60078
• Sterimol/B2: 3.71239
• Sterimol/B3: 4.7138
• Sterimol/B4: 4.80336
• Sterimol/L: 21.2281

Surface and Volume Properties

• Accessible surface: 656.489
• Positive charged surface: 443.626
• Negative charged surface: 212.863
• Volume: 347.25
• Hydrophobic surface: 441.248
• Hydrophilic surface: 215.241

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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