PUBCHEM-ZINC04773836

MMsINC code: MMs03169121

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₄
• SMILES: O1C(Cn2c3c(cccc3)cc2)C(O)CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C18H19N3O4/c1-11-9-21(18(24)19-17(11)23)16-8-14(22)15(25-16)10-20-7-6-12-4-2-3-5-13(12)20/h2-7,9,14-16,22H,8,10H2,1H3,(H,19,23,24)/t14-,15+,16-/m1/s1

Potential Energy
Epot(MMFF94)=35.4987 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.367 g/mol
• logS: -2.4737
• SlogP: 1.8392
• Reactive groups: 0

Topological Properties

• Globularity: 0.178238
• Sterimol/B1: 3.43165
• Sterimol/B2: 3.79061
• Sterimol/B3: 4.8229
• Sterimol/B4: 8.28558
• Sterimol/L: 13.8512

Surface and Volume Properties

• Accessible surface: 575.609
• Positive charged surface: 352.342
• Negative charged surface: 217.609
• Volume: 314.75
• Hydrophobic surface: 416.148
• Hydrophilic surface: 159.461

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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