AURORAFEINCHEMIE-ZINC05345773

MMsINC code: MMs00474122

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₃
• SMILES: O=C1Nc2c(cccc2C)C12NC(C1C2C(=O)N(CCCC)C1=O)C
• InChI: InChI=1/C19H23N3O3/c1-4-5-9-22-16(23)13-11(3)21-19(14(13)17(22)24)12-8-6-7-10(2)15(12)20-18(19)25/h6-8,11,13-14,21H,4-5,9H2,1-3H3,(H,20,25)/t11-,13-,14+,19-/m1/s1

Potential Energy
Epot(MMFF94)=83.9715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 341.411 g/mol
• logS: -3.27272
• SlogP: 1.84692
• Reactive groups: 0

Topological Properties

• Globularity: 0.103317
• Sterimol/B1: 2.31224
• Sterimol/B2: 3.9845
• Sterimol/B3: 4.76725
• Sterimol/B4: 8.08196
• Sterimol/L: 14.1634

Surface and Volume Properties

• Accessible surface: 547.316
• Positive charged surface: 364.695
• Negative charged surface: 182.62
• Volume: 323.5
• Hydrophobic surface: 389.35
• Hydrophilic surface: 157.966

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