ASINEX-ZINC04181541

MMsINC code: MMs00315647

• Type: Neutral
• Formula: C₁₈H₂₀N₂O₃
• SMILES: OC(=O)C1C2C=CC(C1C(=O)NCc1cccnc1)C2=C(C)C
• InChI: InChI=1/C18H20N2O3/c1-10(2)14-12-5-6-13(14)16(18(22)23)15(12)17(21)20-9-11-4-3-7-19-8-11/h3-8,12-13,15-16H,9H2,1-2H3,(H,20,21)(H,22,23)/t12-,13+,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=85.8148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 312.369 g/mol
• logS: -1.5782
• SlogP: 2.4334
• Reactive groups: 0

Topological Properties

• Globularity: 0.106596
• Sterimol/B1: 2.09461
• Sterimol/B2: 3.48218
• Sterimol/B3: 4.97106
• Sterimol/B4: 6.16633
• Sterimol/L: 16.235

Surface and Volume Properties

• Accessible surface: 542.272
• Positive charged surface: 376.239
• Negative charged surface: 166.034
• Volume: 302
• Hydrophobic surface: 410.817
• Hydrophilic surface: 131.455

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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