ENAMINE-ZINC06566701

MMsINC code: MMs01675645

• Type: Neutral
• Formula: C₁₇H₂₀BrN₃O₄
• SMILES: Brc1cc(ccc1)C1(NC(=O)N(CC(=O)NCC2OCCC2)C1=O)C
• InChI: InChI=1/C17H20BrN3O4/c1-17(11-4-2-5-12(18)8-11)15(23)21(16(24)20-17)10-14(22)19-9-13-6-3-7-25-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,19,22)(H,20,24)/t13-,17-/m1/s1

Potential Energy
Epot(MMFF94)=51.7756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.268 g/mol
• logS: -4.08758
• SlogP: 1.8228
• Reactive groups: 0

Topological Properties

• Globularity: 0.0567853
• Sterimol/B1: 2.20748
• Sterimol/B2: 2.31611
• Sterimol/B3: 5.5844
• Sterimol/B4: 7.33499
• Sterimol/L: 18.8117

Surface and Volume Properties

• Accessible surface: 628.244
• Positive charged surface: 363.555
• Negative charged surface: 264.689
• Volume: 338.375
• Hydrophobic surface: 477.229
• Hydrophilic surface: 151.015

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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