ASINEX-ZINC05042608

MMsINC code: MMs00439500

• Type: Neutral
• Formula: C₁₈H₁₆N₂O₃
• SMILES: OC(=O)C1C2CC(C=C2)C1C(=O)Nc1cc2c(nc1)cccc2
• InChI: InChI=1/C18H16N2O3/c21-17(15-11-5-6-12(7-11)16(15)18(22)23)20-13-8-10-3-1-2-4-14(10)19-9-13/h1-6,8-9,11-12,15-16H,7H2,(H,20,21)(H,22,23)/t11-,12+,15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=114.821 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.337 g/mol
• logS: -2.51599
• SlogP: 2.6962
• Reactive groups: 0

Topological Properties

• Globularity: 0.0896834
• Sterimol/B1: 2.46816
• Sterimol/B2: 3.8283
• Sterimol/B3: 4.1274
• Sterimol/B4: 6.46666
• Sterimol/L: 15.1485

Surface and Volume Properties

• Accessible surface: 510.449
• Positive charged surface: 337.905
• Negative charged surface: 166.803
• Volume: 284.125
• Hydrophobic surface: 383.357
• Hydrophilic surface: 127.092

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