IFLAB-ZINC01510086

MMsINC code: MMs01984951

• Type: Neutral
• Formula: C₁₉H₂₃BrN₂O₂
• SMILES: Brc1cc(\C=N\NC(=O)C23CC4CC(C2)CCC(C3)C4)c(O)cc1
• InChI: InChI=1/C19H23BrN2O2/c20-16-3-4-17(23)15(7-16)11-21-22-18(24)19-8-12-1-2-13(9-19)6-14(5-12)10-19/h3-4,7,11-14,23H,1-2,5-6,8-10H2,(H,22,24)/b21-11+/t12-,13+,14-,19-

Potential Energy
Epot(MMFF94)=109.585 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.309 g/mol
• logS: -6.41178
• SlogP: 4.2113
• Reactive groups: 0

Topological Properties

• Globularity: 0.0672385
• Sterimol/B1: 3.68106
• Sterimol/B2: 3.90083
• Sterimol/B3: 4.0572
• Sterimol/B4: 4.86363
• Sterimol/L: 17.0199

Surface and Volume Properties

• Accessible surface: 585.135
• Positive charged surface: 364.282
• Negative charged surface: 220.853
• Volume: 333.75
• Hydrophobic surface: 497.134
• Hydrophilic surface: 88.001

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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