CHEMBRIDGE-ZINC04670904

MMsINC code: MMs00775665

• Type: Neutral
• Formula: C₂₁H₂₉BrN₂O₂
• SMILES: Brc1cc(CNC(C)C23CC4CC(C2)CC(C3)C4)c(OCC(=O)N)cc1
• InChI: InChI=1/C21H29BrN2O2/c1-13(21-8-14-4-15(9-21)6-16(5-14)10-21)24-11-17-7-18(22)2-3-19(17)26-12-20(23)25/h2-3,7,13-16,24H,4-6,8-12H2,1H3,(H2,23,25)/t13-,14-,15+,16-,21-/m0/s1

Potential Energy
Epot(MMFF94)=87.072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.379 g/mol
• logS: -6.58964
• SlogP: 4.2741
• Reactive groups: 0

Topological Properties

• Globularity: 0.131239
• Sterimol/B1: 2.10694
• Sterimol/B2: 4.36318
• Sterimol/B3: 5.72253
• Sterimol/B4: 9.18535
• Sterimol/L: 14.2839

Surface and Volume Properties

• Accessible surface: 634.315
• Positive charged surface: 413.826
• Negative charged surface: 220.489
• Volume: 372.75
• Hydrophobic surface: 509.881
• Hydrophilic surface: 124.434

Pharmacophoric Properties

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