ASINEX-ZINC02431147

MMsINC code: MMs00271157

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₃
• SMILES: O1CCCC1CN(CC1=Cc2c(NC1=O)cccc2)C(=O)C(C)C
• InChI: InChI=1/C19H24N2O3/c1-13(2)19(23)21(12-16-7-5-9-24-16)11-15-10-14-6-3-4-8-17(14)20-18(15)22/h3-4,6,8,10,13,16H,5,7,9,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=75.8338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.412 g/mol
• logS: -3.39728
• SlogP: 2.6857
• Reactive groups: 0

Topological Properties

• Globularity: 0.100314
• Sterimol/B1: 1.969
• Sterimol/B2: 2.6761
• Sterimol/B3: 4.58013
• Sterimol/B4: 9.46913
• Sterimol/L: 14.9797

Surface and Volume Properties

• Accessible surface: 579.144
• Positive charged surface: 404.262
• Negative charged surface: 174.883
• Volume: 326
• Hydrophobic surface: 467.842
• Hydrophilic surface: 111.302

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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