ASINEX-ZINC04965608

MMsINC code: MMs00414599

• Type: Neutral
• Formula: C₂₀H₂₈FN₃O₂
• SMILES: Fc1ccccc1CNC(=O)C1CCCN(C1)C(=O)NC1CCCCC1
• InChI: InChI=1/C20H28FN3O2/c21-18-11-5-4-7-15(18)13-22-19(25)16-8-6-12-24(14-16)20(26)23-17-9-2-1-3-10-17/h4-5,7,11,16-17H,1-3,6,8-10,12-14H2,(H,22,25)(H,23,26)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=10.2458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.461 g/mol
• logS: -3.51379
• SlogP: 3.4626
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637899
• Sterimol/B1: 2.53083
• Sterimol/B2: 3.22524
• Sterimol/B3: 4.84059
• Sterimol/B4: 8.63551
• Sterimol/L: 17.0695

Surface and Volume Properties

• Accessible surface: 653.576
• Positive charged surface: 460.538
• Negative charged surface: 193.038
• Volume: 355
• Hydrophobic surface: 577.369
• Hydrophilic surface: 76.207

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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