ASINEX-ZINC04883075

MMsINC code: MMs00393235

• Type: Neutral
• Formula: C₂₃H₂₈FN₃O
• SMILES: Fc1ccc(cc1)CN1C2CC(NC(=O)Nc3cc(ccc3)C)CC1CCC2
• InChI: InChI=1/C23H28FN3O/c1-16-4-2-5-19(12-16)25-23(28)26-20-13-21-6-3-7-22(14-20)27(21)15-17-8-10-18(24)11-9-17/h2,4-5,8-12,20-22H,3,6-7,13-15H2,1H3,(H2,25,26,28)/t20-,21-,22+

Potential Energy
Epot(MMFF94)=63.9141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.495 g/mol
• logS: -5.16941
• SlogP: 5.10772
• Reactive groups: 0

Topological Properties

• Globularity: 0.0917912
• Sterimol/B1: 2.56758
• Sterimol/B2: 4.40537
• Sterimol/B3: 5.41047
• Sterimol/B4: 6.25783
• Sterimol/L: 18.4215

Surface and Volume Properties

• Accessible surface: 656.553
• Positive charged surface: 429.177
• Negative charged surface: 227.376
• Volume: 377
• Hydrophobic surface: 594.323
• Hydrophilic surface: 62.23

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: 1
• Oprea's lead like rule: 1