ASINEX-ZINC04883111

MMsINC code: MMs00393244

• Type: Neutral
• Formula: C₂₃H₂₈FN₃O
• SMILES: Fc1ccc(cc1)CN1C2CC(NC(=O)NCc3ccccc3)CC1CCC2
• InChI: InChI=1/C23H28FN3O/c24-19-11-9-18(10-12-19)16-27-21-7-4-8-22(27)14-20(13-21)26-23(28)25-15-17-5-2-1-3-6-17/h1-3,5-6,9-12,20-22H,4,7-8,13-16H2,(H2,25,26,28)/t20-,21+,22-

Potential Energy
Epot(MMFF94)=47.7674 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.495 g/mol
• logS: -4.63953
• SlogP: 4.7434
• Reactive groups: 1

Topological Properties

• Globularity: 0.0798471
• Sterimol/B1: 4.02561
• Sterimol/B2: 4.03298
• Sterimol/B3: 5.68641
• Sterimol/B4: 5.78942
• Sterimol/L: 19.2927

Surface and Volume Properties

• Accessible surface: 669.117
• Positive charged surface: 431.224
• Negative charged surface: 237.893
• Volume: 378.5
• Hydrophobic surface: 598.139
• Hydrophilic surface: 70.978

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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