AURORAFEINCHEMIE-ZINC05483586

MMsINC code: MMs00475747

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₃
• SMILES: O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(CC=C)C1=O)C(C)C
• InChI: InChI=1/C19H21N3O3/c1-4-9-22-16(23)13-14(17(22)24)19(21-15(13)10(2)3)11-7-5-6-8-12(11)20-18(19)25/h4-8,10,13-15,21H,1,9H2,2-3H3,(H,20,25)/t13-,14-,15+,19-/m1/s1

Potential Energy
Epot(MMFF94)=56.4039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.395 g/mol
• logS: -2.96782
• SlogP: 1.5605
• Reactive groups: 0

Topological Properties

• Globularity: 0.196757
• Sterimol/B1: 2.21395
• Sterimol/B2: 2.57315
• Sterimol/B3: 5.15953
• Sterimol/B4: 8.51514
• Sterimol/L: 14.2481

Surface and Volume Properties

• Accessible surface: 544.379
• Positive charged surface: 332.448
• Negative charged surface: 211.931
• Volume: 321
• Hydrophobic surface: 345.518
• Hydrophilic surface: 198.861

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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